2-[[5-[[4-[(4-azidobenzoyl)amino]-7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-7-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C38H54N10O17 — CID 155338479

IUPAC2-[[5-[[4-[(4-azidobenzoyl)amino]-7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-7-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)NC(CCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C38H54N10O17/c39-48-47-23-9-7-21(8-10-23)32(55)42-22(11-15-28(49)40-19-3-1-5-24(33(56)57)43-37(64)45-26(35(60)61)13-17-30(51)52)12-16-29(50)41-20-4-2-6-25(34(58)59)44-38(65)46-27(36(62)63)14-18-31(53)54/h7-10,22,24-27H,1-6,11-20H2,(H,40,49)(H,41,50)(H,42,55)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H2,43,45,64)(H2,44,46,65)
InChIKeyRLAQCFDUZMVXTC-UHFFFAOYSA-N
MW922.90 g/mol
LogP1.00
Rot. Bonds33

About 2-[[5-[[4-[(4-azidobenzoyl)amino]-7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-7-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

2-[[5-[[4-[(4-azidobenzoyl)amino]-7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-7-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 155338479) has the molecular formula C38H54N10O17 and a molecular weight of 922.90 g/mol. Its IUPAC name is 2-[[5-[[4-[(4-azidobenzoyl)amino]-7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-7-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[5-[[4-[(4-azidobenzoyl)amino]-7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-7-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID155338479
Molecular FormulaC38H54N10O17
Molecular Weight922.90 g/mol
Exact Mass922.37
IUPAC Name2-[[5-[[4-[(4-azidobenzoyl)amino]-7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-7-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)NC(CCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C38H54N10O17/c39-48-47-23-9-7-21(8-10-23)32(55)42-22(11-15-28(49)40-19-3-1-5-24(33(56)57)43-37(64)45-26(35(60)61)13-17-30(51)52)12-16-29(50)41-20-4-2-6-25(34(58)59)44-38(65)46-27(36(62)63)14-18-31(53)54/h7-10,22,24-27H,1-6,11-20H2,(H,40,49)(H,41,50)(H,42,55)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H2,43,45,64)(H2,44,46,65)
InChIKeyRLAQCFDUZMVXTC-UHFFFAOYSA-N
XLogP1.00
TPSA442.12 Ų
H-Bond Donors13
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.90
LogP ≤ 51.00
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1012

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'}

Analyze 2-[[5-[[4-[(4-azidobenzoyl)amino]-7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-7-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-6-[[4-[(4-azidobenzoyl)amino]-7-(5-carboxypentylamino)-7-oxoheptanoyl]amino]-2-(methylcarbamoylamino)hexanoic acid
CID 89418136
2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 122616990
(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-[[5-[[4-(4-azidobenzoyl)piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 155338484
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-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
2-[[[5-[4-(4-azidophenyl)butanoylamino]-1-carboxypentyl]-methylcarbamoyl]amino]pentanedioic acid
CID 155338461
2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266
(2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300751
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-[(4-azidobenzoyl)amino]-7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-7-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 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) is 2-[[5-[[4-[(4-azidobenzoyl)amino]-7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-7-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[5-[[4-[(4-azidobenzoyl)amino]-7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-7-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[5-[[4-[(4-azidobenzoyl)amino]-7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-7-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is [N-]=[N+]=Nc1ccc(C(=O)NC(CCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[5-[[4-[(4-azidobenzoyl)amino]-7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-7-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is RLAQCFDUZMVXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N10O17/c39-48-47-23-9-7-21(8-10-23)32(55)42-22(11-15-28(49)40-19-3-1-5-24(33(56)57)43-37(64)45-26(35(60)61)13-17-30(51)52)12-16-29(50)41-20-4-2-6-25(34(58)59)44-38(65)46-27(36(62)63)14-18-31(53)54/h7-10,22,24-27H,1-6,11-20H2,(H,40,49)(H,41,50)(H,42,55)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H2,43,45,64)(H2,44,46,65).
What are the key properties of 2-[[5-[[4-[(4-azidobenzoyl)amino]-7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-7-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
2-[[5-[[4-[(4-azidobenzoyl)amino]-7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-7-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 922.90 g/mol, XLogP of 1.00, 33 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-[(4-azidobenzoyl)amino]-7-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-7-oxoheptanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155338479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).