N-({(1S)-1-Carboxy-5-[(6-{[3-(3-{[(2-{[5-(2-carboxyethyl)-2-hydroxybenzyl](carboxymethyl)amino}ethyl)(carboxymethyl)amino]methyl}-4-hydroxyphenyl)propanoyl]amino}hexanoyl)amino]pentyl}carbamoyl)-L-glu tamic acid | CAS No. 1366302-52-4

N-({(1S)-1-Carboxy-5-[(6-{[3-(3-{[(2-{[5-(2-carboxyethyl)-2-hydroxybenzyl](carboxymethyl)amino}ethyl)(carboxymethyl)amino]methyl}-4-hydroxyphenyl)propanoyl]amino}hexanoyl)amino]pentyl}carbamoyl)-L-glu tamic acid

Basic Information

CAS Number

1366302-52-4

Molecular Formula

C44H62N6O17

Molecular Weight

947 g/mol

AD

Basic Physical Properties

c1cc(c(cc1CCC(=O)NCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)CN(CCN(Cc2cc(ccc2O)CCC(=O)O)CC(=O)O)CC(=O)O)O

InChI

InChI=1S/C44H62N6O17/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67)/t32-,33-/m0/s1

InChIKey

QJUIUFGOTBRHKP-LQJZCPKCSA-N

LogP

1.5545000000000093

Topological Polar Surface Area

370.07000000000005 Ų

Hydrogen Bond Donor/Acceptor

12 / 23

Complexity

1620

Synonyms & References

English

  • Psma-hbed-CC
  • 9AG41L3AOQ
  • HBED-CC-PSMA
  • BDBM50089451
  • Q27895124
  • (2S)-2-[[(1S)-1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphen
  • PSMA-11

MDL Number

MFCD29767877

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