2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C19H24N6O8 — CID 122616990

IUPAC2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)NCCCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C19H24N6O8/c20-25-24-12-6-4-11(5-7-12)16(28)21-10-2-1-3-13(17(29)30)22-19(33)23-14(18(31)32)8-9-15(26)27/h4-7,13-14H,1-3,8-10H2,(H,21,28)(H,26,27)(H,29,30)(H,31,32)(H2,22,23,33)/t13-,14?/m0/s1
InChIKeyGFUSHIXPRCLJSN-LSLKUGRBSA-N
MW464.44 g/mol
LogP1.60
Rot. Bonds14

About 2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 122616990) has the molecular formula C19H24N6O8 and a molecular weight of 464.44 g/mol. Its IUPAC name is 2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID122616990
Molecular FormulaC19H24N6O8
Molecular Weight464.44 g/mol
Exact Mass464.17
IUPAC Name2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)NCCCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C19H24N6O8/c20-25-24-12-6-4-11(5-7-12)16(28)21-10-2-1-3-13(17(29)30)22-19(33)23-14(18(31)32)8-9-15(26)27/h4-7,13-14H,1-3,8-10H2,(H,21,28)(H,26,27)(H,29,30)(H,31,32)(H2,22,23,33)/t13-,14?/m0/s1
InChIKeyGFUSHIXPRCLJSN-LSLKUGRBSA-N
XLogP1.60
TPSA230.89 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 51.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[[4-[(4-azidobenzoyl)amino]-7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-7-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 155338479
2-[[5-[[4-(4-azidobenzoyl)piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 155338484
(2R)-2-[[(1R)-5-[[4-[4-[(4-azidobenzoyl)amino]-7-[4-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoyl]piperazin-1-yl]-7-oxoheptanoyl]piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 122631231
(2S)-6-[[4-[(4-azidobenzoyl)amino]-7-(5-carboxypentylamino)-7-oxoheptanoyl]amino]-2-(methylcarbamoylamino)hexanoic acid
CID 89418136
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
CID 90695532
CID 90695532
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
(2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300709
2-[[2-[1-[4-[(4-azidobenzoyl)amino]-7-[4-[2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidin-1-yl]-7-oxoheptanoyl]piperidin-4-yl]-1-carboxyethyl]carbamoylamino]pentanedioic acid
CID 135322540
(2S)-2,6-bis[(4-phenyldiazenylbenzoyl)amino]hexanoic acid
CID 14503337
2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 122616990) is 2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is [N-]=[N+]=Nc1ccc(C(=O)NCCCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is GFUSHIXPRCLJSN-LSLKUGRBSA-N. The full InChI is InChI=1S/C19H24N6O8/c20-25-24-12-6-4-11(5-7-12)16(28)21-10-2-1-3-13(17(29)30)22-19(33)23-14(18(31)32)8-9-15(26)27/h4-7,13-14H,1-3,8-10H2,(H,21,28)(H,26,27)(H,29,30)(H,31,32)(H2,22,23,33)/t13-,14?/m0/s1.
What are the key properties of 2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 464.44 g/mol, XLogP of 1.60, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 122616990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).