N-(3-Methylbutanoyl)-L-valyl-N-[(3S,4S)-1-{[(2S)-1-{[(2S,3S)-1-carboxy-2-hydroxy-5-methyl-3-hexanyl]amino}-1-oxo-2-propanyl]amino}-3-hydroxy-6-methyl-1-oxo-4-heptanyl]-L-valinamide

Basic Information

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CAS Number

26305-03-3

Molecular Formula

C34H63N5O9

Molecular Weight

685.9 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Surfactants Anionic Surfactants

Polymers and Plastics Thermoplastics Polyolefins

Basic Physical Properties

Melting Point

233 °C (dec.)

Boiling Point

997.6°C at 760 mmHg

Water Solubility

It is soluble in 10% (v/v) acetic acid in methanol (9:1 methanol:acetic acid) (1 mg/ml), ethanol (1-2 mg/ml with heat up to 60°C), DMSO (5 mg/ml), methanol (1 mg/ml), and acetic acid. Insoluble in benzene, chloroform, water, 1 M NaOH, and ether.

Flash Point

557.1 ºC

Solubility

10% acetic acid in methanol: 1 mg/mL

Refractive Index

1.7500 (estimate)

Specific Rotation

D27 -90.3° (c = 0.288 in methanol)

SMILES

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CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CC(C)C)O

InChI

InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1

InChIKey

FAXGPCHRFPCXOO-LXTPJMTPSA-N

LogP

1.4672000000000092

Topological Polar Surface Area

223.25999999999996 Å²

Hydrogen Bond Donor/Acceptor

8 / 14

Complexity

1060

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Toxicity

LD50 in mice, rats, rabbits, dogs (mg/kg): 1090, 875, 820, 450 i.p.; all >2000 orally (Umezawa, 1970)

Synonyms & References

English

SCHEMBL19469525
KBio3_000679
Prestwick3_000405
Tox21_111747
39324-30-6
KBio3_000680
NCGC00161670-04
N-Isovaleryl-L-valyl-L-valyl-3-hydroxy-6-methyl-gamma-aminoheptanoyl-L-alanyl-3-hydroxy-6-methyl-gamma-aminoheptanoic acid
DTXCID5026095
L-Alaninamide, N-(3-methyl-1-oxobutyl)-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-N-((1S)-1-((1S)-2-carboxy-1-hydroxyethyl)-3-methylbutyl)-
L-Valinamide, N-(3-methyl-1-oxobutyl)-L-valyl-N-(4-((2-((1-(2-carboxy-1-hydroxyethyl)-3-methylbutyl)amino)-1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-, (1S-(1R*,2R*,4(R*(R*(R*)))))-
MLS002222329
NCGC00161670-06
HMS3403B21
AKOS024456453
NCGC00161670-01
UPCMLD-DP141:001
HMS3713A12
Pepstatinum
BRD-K13571841-001-03-7
HMS1990B21
Bio2_000340
HMS1792B21
Heptanoic acid, N-(3-methyl-1-oxobutyl)-L-valyl-L-valyl-(3S,4S)-3-hydroxy-6-methyl-4-aminoheptanoyl-L-alanyl-(3S,4S)-3-hydroxy-6-methyl-4-amino-
NCGC00160128-02
PEPSTATIN [MI]
AC-8820
4er2
DTXSID7046095
Pepstatin A, microbial, >=90% (HPLC)
UPCMLD-DP141