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

C30H45N9O12 — CID 46206997

IUPAC(2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESN[C@@H](CCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C30H45N9O12/c31-19(27(46)34-9-3-1-6-20(28(47)48)35-30(51)36-21(29(49)50)7-8-24(40)41)5-2-4-12-37(15-22-32-10-13-38(22)17-25(42)43)16-23-33-11-14-39(23)18-26(44)45/h10-11,13-14,19-21H,1-9,12,15-18,31H2,(H,34,46)(H,40,41)(H,42,43)(H,44,45)(H,47,48)(H,49,50)(H2,35,36,51)/t19-,20-,21-/m0/s1
InChIKeyDAGQWLICRPNMEB-ACRUOGEOSA-N
MW723.74 g/mol
LogP-0.89
Rot. Bonds26

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

(2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 46206997) has the molecular formula C30H45N9O12 and a molecular weight of 723.74 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)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-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID46206997
Molecular FormulaC30H45N9O12
Molecular Weight723.74 g/mol
Exact Mass723.32
IUPAC Name(2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESN[C@@H](CCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C30H45N9O12/c31-19(27(46)34-9-3-1-6-20(28(47)48)35-30(51)36-21(29(49)50)7-8-24(40)41)5-2-4-12-37(15-22-32-10-13-38(22)17-25(42)43)16-23-33-11-14-39(23)18-26(44)45/h10-11,13-14,19-21H,1-9,12,15-18,31H2,(H,34,46)(H,40,41)(H,42,43)(H,44,45)(H,47,48)(H,49,50)(H2,35,36,51)/t19-,20-,21-/m0/s1
InChIKeyDAGQWLICRPNMEB-ACRUOGEOSA-N
XLogP-0.89
TPSA321.63 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.74
LogP ≤ 5-0.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)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-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 46206997) is (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)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-(carboxymethyl)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-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is N[C@@H](CCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=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-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is DAGQWLICRPNMEB-ACRUOGEOSA-N. The full InChI is InChI=1S/C30H45N9O12/c31-19(27(46)34-9-3-1-6-20(28(47)48)35-30(51)36-21(29(49)50)7-8-24(40)41)5-2-4-12-37(15-22-32-10-13-38(22)17-25(42)43)16-23-33-11-14-39(23)18-26(44)45/h10-11,13-14,19-21H,1-9,12,15-18,31H2,(H,34,46)(H,40,41)(H,42,43)(H,44,45)(H,47,48)(H,49,50)(H2,35,36,51)/t19-,20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 723.74 g/mol, XLogP of -0.89, 26 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[[(2S)-2-amino-6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]hexanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 46206997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).