6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-carboxy-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]carbamoylamino]hexanoic acid

C30H39N9O12S — CID 77408736

IUPAC6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-carboxy-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]carbamoylamino]hexanoic acid
SMILESNS(=O)(=O)c1ccc(NC(=O)C(CCC(=O)O)NC(=O)NC(CCCCN(Cc2nccn2CC(=O)O)Cc2nccn2CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C30H39N9O12S/c31-52(50,51)20-6-4-19(5-7-20)34-28(46)21(8-9-25(40)41)35-30(49)36-22(29(47)48)3-1-2-12-37(15-23-32-10-13-38(23)17-26(42)43)16-24-33-11-14-39(24)18-27(44)45/h4-7,10-11,13-14,21-22H,1-3,8-9,12,15-18H2,(H,34,46)(H,40,41)(H,42,43)(H,44,45)(H,47,48)(H2,31,50,51)(H2,35,36,49)
InChIKeyOVLYYFCNISJEHI-UHFFFAOYSA-N
MW749.76 g/mol
LogP-0.31
Rot. Bonds22

About 6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-carboxy-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]carbamoylamino]hexanoic acid

6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-carboxy-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 77408736) has the molecular formula C30H39N9O12S and a molecular weight of 749.76 g/mol. Its IUPAC name is 6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-carboxy-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-carboxy-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]carbamoylamino]hexanoic acid
PubChem CID77408736
Molecular FormulaC30H39N9O12S
Molecular Weight749.76 g/mol
Exact Mass749.24
IUPAC Name6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-carboxy-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]carbamoylamino]hexanoic acid
SMILESNS(=O)(=O)c1ccc(NC(=O)C(CCC(=O)O)NC(=O)NC(CCCCN(Cc2nccn2CC(=O)O)Cc2nccn2CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C30H39N9O12S/c31-52(50,51)20-6-4-19(5-7-20)34-28(46)21(8-9-25(40)41)35-30(49)36-22(29(47)48)3-1-2-12-37(15-23-32-10-13-38(23)17-26(42)43)16-24-33-11-14-39(24)18-27(44)45/h4-7,10-11,13-14,21-22H,1-3,8-9,12,15-18H2,(H,34,46)(H,40,41)(H,42,43)(H,44,45)(H,47,48)(H2,31,50,51)(H2,35,36,49)
InChIKeyOVLYYFCNISJEHI-UHFFFAOYSA-N
XLogP-0.31
TPSA318.47 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.76
LogP ≤ 5-0.31
H-Bond Donors ≤ 58
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 6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-carboxy-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of 6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-carboxy-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]carbamoylamino]hexanoic acid (CID 77408736) is 6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-carboxy-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-carboxy-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for 6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-carboxy-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]carbamoylamino]hexanoic acid is NS(=O)(=O)c1ccc(NC(=O)C(CCC(=O)O)NC(=O)NC(CCCCN(Cc2nccn2CC(=O)O)Cc2nccn2CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-carboxy-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is OVLYYFCNISJEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O12S/c31-52(50,51)20-6-4-19(5-7-20)34-28(46)21(8-9-25(40)41)35-30(49)36-22(29(47)48)3-1-2-12-37(15-23-32-10-13-38(23)17-26(42)43)16-24-33-11-14-39(24)18-27(44)45/h4-7,10-11,13-14,21-22H,1-3,8-9,12,15-18H2,(H,34,46)(H,40,41)(H,42,43)(H,44,45)(H,47,48)(H2,31,50,51)(H2,35,36,49).
What are the key properties of 6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-carboxy-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]carbamoylamino]hexanoic acid?
6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-carboxy-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 749.76 g/mol, XLogP of -0.31, 22 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-[[4-carboxy-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 77408736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).