(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

C29H40N8O14 — CID 46241398

IUPAC(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)N[C@@H](CCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C29H40N8O14/c38-22(6-4-18(27(47)48)33-29(51)34-19(28(49)50)5-7-23(39)40)32-17(26(45)46)3-1-2-10-35(13-20-30-8-11-36(20)15-24(41)42)14-21-31-9-12-37(21)16-25(43)44/h8-9,11-12,17-19H,1-7,10,13-16H2,(H,32,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,33,34,51)/t17-,18-,19-/m0/s1
InChIKeyHLUJNDAKKWYHGV-FHWLQOOXSA-N
MW724.68 g/mol
LogP-1.16
Rot. Bonds25

About (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 46241398) has the molecular formula C29H40N8O14 and a molecular weight of 724.68 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
PubChem CID46241398
Molecular FormulaC29H40N8O14
Molecular Weight724.68 g/mol
Exact Mass724.27
IUPAC Name(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)N[C@@H](CCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C29H40N8O14/c38-22(6-4-18(27(47)48)33-29(51)34-19(28(49)50)5-7-23(39)40)32-17(26(45)46)3-1-2-10-35(13-20-30-8-11-36(20)15-24(41)42)14-21-31-9-12-37(21)16-25(43)44/h8-9,11-12,17-19H,1-7,10,13-16H2,(H,32,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,33,34,51)/t17-,18-,19-/m0/s1
InChIKeyHLUJNDAKKWYHGV-FHWLQOOXSA-N
XLogP-1.16
TPSA332.91 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.68
LogP ≤ 5-1.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

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(4S)-4-amino-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-L-proline
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(2S)-2-[[(1S)-5-[[4-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-2-(fluoromethyl)butanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 68171254
(2S)-2-[[(1S)-5-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-4-fluoro-2-methylbutanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 88856887
(2S)-2-[[(1S)-4-[[4-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxy-4-fluoro-2-methylbutyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 88856926
(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-[2-[bis(carboxymethyl)amino]-2-oxoethyl]imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid;methanone;technetium(4+);chloride
CID 129720711
(3s,3'S,3''S,7s,7'S,7''s)-24,24',24''-(((1,4,7-triazonane-1,4,7-triyl)tris(methylene))tris(1h-imidazole-2,1-diyl))tris(5,13,20-trioxo-4,6,12,19-tetraazatetracosane-1,3,7-tricarboxylic acid)
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 46241398) is (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)N[C@@H](CCCCN(Cc1nccn1CC(=O)O)Cc1nccn1CC(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
The InChIKey is HLUJNDAKKWYHGV-FHWLQOOXSA-N. The full InChI is InChI=1S/C29H40N8O14/c38-22(6-4-18(27(47)48)33-29(51)34-19(28(49)50)5-7-23(39)40)32-17(26(45)46)3-1-2-10-35(13-20-30-8-11-36(20)15-24(41)42)14-21-31-9-12-37(21)16-25(43)44/h8-9,11-12,17-19H,1-7,10,13-16H2,(H,32,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,33,34,51)/t17-,18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 724.68 g/mol, XLogP of -1.16, 25 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-4-[[(1S)-5-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]-1-carboxypentyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 46241398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).