(2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C38H55N11O18 — CID 46241396

IUPAC(2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESN[C@@H](CCCCN(Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C38H55N11O18/c39-23(35(62)42-9-3-1-6-24(36(63)64)43-38(67)44-25(37(65)66)7-8-30(52)53)5-2-4-12-45(15-26-40-10-13-46(26)17-28(50)48(19-31(54)55)20-32(56)57)16-27-41-11-14-47(27)18-29(51)49(21-33(58)59)22-34(60)61/h10-11,13-14,23-25H,1-9,12,15-22,39H2,(H,42,62)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,63,64)(H,65,66)(H2,43,44,67)/t23-,24-,25-/m0/s1
InChIKeyZOQRELBGJOBUHI-SDHOMARFSA-N
MW953.92 g/mol
LogP-3.07
Rot. Bonds34

About (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 46241396) has the molecular formula C38H55N11O18 and a molecular weight of 953.92 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID46241396
Molecular FormulaC38H55N11O18
Molecular Weight953.92 g/mol
Exact Mass953.37
IUPAC Name(2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESN[C@@H](CCCCN(Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C38H55N11O18/c39-23(35(62)42-9-3-1-6-24(36(63)64)43-38(67)44-25(37(65)66)7-8-30(52)53)5-2-4-12-45(15-26-40-10-13-46(26)17-28(50)48(19-31(54)55)20-32(56)57)16-27-41-11-14-47(27)18-29(51)49(21-33(58)59)22-34(60)61/h10-11,13-14,23-25H,1-9,12,15-22,39H2,(H,42,62)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,63,64)(H,65,66)(H2,43,44,67)/t23-,24-,25-/m0/s1
InChIKeyZOQRELBGJOBUHI-SDHOMARFSA-N
XLogP-3.07
TPSA436.85 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.92
LogP ≤ 5-3.07
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 46241396) is (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is N[C@@H](CCCCN(Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)Cc1nccn1CC(=O)N(CC(=O)O)CC(=O)O)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is ZOQRELBGJOBUHI-SDHOMARFSA-N. The full InChI is InChI=1S/C38H55N11O18/c39-23(35(62)42-9-3-1-6-24(36(63)64)43-38(67)44-25(37(65)66)7-8-30(52)53)5-2-4-12-45(15-26-40-10-13-46(26)17-28(50)48(19-31(54)55)20-32(56)57)16-27-41-11-14-47(27)18-29(51)49(21-33(58)59)22-34(60)61/h10-11,13-14,23-25H,1-9,12,15-22,39H2,(H,42,62)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,63,64)(H,65,66)(H2,43,44,67)/t23-,24-,25-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 953.92 g/mol, XLogP of -3.07, 34 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 46241396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).