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

C24H32N8O9 — CID 155338484

IUPAC2-[[5-[[4-(4-azidobenzoyl)piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)N2CCN(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)cc1
InChIInChI=1S/C24H32N8O9/c25-30-29-16-6-4-15(5-7-16)20(35)31-11-13-32(14-12-31)24(41)26-10-2-1-3-17(21(36)37)27-23(40)28-18(22(38)39)8-9-19(33)34/h4-7,17-18H,1-3,8-14H2,(H,26,41)(H,33,34)(H,36,37)(H,38,39)(H2,27,28,40)
InChIKeyZUXOTTDMNMRMLD-UHFFFAOYSA-N
MW576.57 g/mol
LogP1.34
Rot. Bonds14

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

2-[[5-[[4-(4-azidobenzoyl)piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 155338484) has the molecular formula C24H32N8O9 and a molecular weight of 576.57 g/mol. Its IUPAC name is 2-[[5-[[4-(4-azidobenzoyl)piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[5-[[4-(4-azidobenzoyl)piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID155338484
Molecular FormulaC24H32N8O9
Molecular Weight576.57 g/mol
Exact Mass576.23
IUPAC Name2-[[5-[[4-(4-azidobenzoyl)piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)N2CCN(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)cc1
InChIInChI=1S/C24H32N8O9/c25-30-29-16-6-4-15(5-7-16)20(35)31-11-13-32(14-12-31)24(41)26-10-2-1-3-17(21(36)37)27-23(40)28-18(22(38)39)8-9-19(33)34/h4-7,17-18H,1-3,8-14H2,(H,26,41)(H,33,34)(H,36,37)(H,38,39)(H2,27,28,40)
InChIKeyZUXOTTDMNMRMLD-UHFFFAOYSA-N
XLogP1.34
TPSA254.44 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.57
LogP ≤ 51.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

(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
2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 122616990
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
(2S)-6-[[4-[(4-azidobenzoyl)amino]-7-(5-carboxypentylamino)-7-oxoheptanoyl]amino]-2-(methylcarbamoylamino)hexanoic acid
CID 89418136
2-[[2-[1-[3-azido-5-[4-[2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidine-1-carbonyl]benzoyl]piperidin-4-yl]-1-carboxyethyl]carbamoylamino]pentanedioic acid
CID 155338498
2-[[(1S)-1-carboxy-5-[[4-[3-[4-[[(5S)-5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]carbamoyl]piperazine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperazine-1-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 122631304
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
2-[[[5-[4-(4-azidophenyl)butanoylamino]-1-carboxypentyl]-methylcarbamoyl]amino]pentanedioic acid
CID 155338461
2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
4-[[4-(4-ethylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021576
(2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 150926741

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-(4-azidobenzoyl)piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[5-[[4-(4-azidobenzoyl)piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 155338484) is 2-[[5-[[4-(4-azidobenzoyl)piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[5-[[4-(4-azidobenzoyl)piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[5-[[4-(4-azidobenzoyl)piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is [N-]=[N+]=Nc1ccc(C(=O)N2CCN(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)cc1.
What is the InChIKey of 2-[[5-[[4-(4-azidobenzoyl)piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is ZUXOTTDMNMRMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O9/c25-30-29-16-6-4-15(5-7-16)20(35)31-11-13-32(14-12-31)24(41)26-10-2-1-3-17(21(36)37)27-23(40)28-18(22(38)39)8-9-19(33)34/h4-7,17-18H,1-3,8-14H2,(H,26,41)(H,33,34)(H,36,37)(H,38,39)(H2,27,28,40).
What are the key properties of 2-[[5-[[4-(4-azidobenzoyl)piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
2-[[5-[[4-(4-azidobenzoyl)piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 576.57 g/mol, XLogP of 1.34, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-(4-azidobenzoyl)piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155338484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).