2-[[[5-[4-(4-azidophenyl)butanoylamino]-1-carboxypentyl]-methylcarbamoyl]amino]pentanedioic acid

C23H32N6O8 — CID 155338461

IUPAC2-[[[5-[4-(4-azidophenyl)butanoylamino]-1-carboxypentyl]-methylcarbamoyl]amino]pentanedioic acid
SMILESCN(C(=O)NC(CCC(=O)O)C(=O)O)C(CCCCNC(=O)CCCc1ccc(N=[N+]=[N-])cc1)C(=O)O
InChIInChI=1S/C23H32N6O8/c1-29(23(37)26-17(21(33)34)12-13-20(31)32)18(22(35)36)6-2-3-14-25-19(30)7-4-5-15-8-10-16(11-9-15)27-28-24/h8-11,17-18H,2-7,12-14H2,1H3,(H,25,30)(H,26,37)(H,31,32)(H,33,34)(H,35,36)
InChIKeyUFBAFUJIPZNRET-UHFFFAOYSA-N
MW520.54 g/mol
LogP2.65
Rot. Bonds17

About 2-[[[5-[4-(4-azidophenyl)butanoylamino]-1-carboxypentyl]-methylcarbamoyl]amino]pentanedioic acid

2-[[[5-[4-(4-azidophenyl)butanoylamino]-1-carboxypentyl]-methylcarbamoyl]amino]pentanedioic acid (PubChem CID 155338461) has the molecular formula C23H32N6O8 and a molecular weight of 520.54 g/mol. Its IUPAC name is 2-[[[5-[4-(4-azidophenyl)butanoylamino]-1-carboxypentyl]-methylcarbamoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[[5-[4-(4-azidophenyl)butanoylamino]-1-carboxypentyl]-methylcarbamoyl]amino]pentanedioic acid
PubChem CID155338461
Molecular FormulaC23H32N6O8
Molecular Weight520.54 g/mol
Exact Mass520.23
IUPAC Name2-[[[5-[4-(4-azidophenyl)butanoylamino]-1-carboxypentyl]-methylcarbamoyl]amino]pentanedioic acid
SMILESCN(C(=O)NC(CCC(=O)O)C(=O)O)C(CCCCNC(=O)CCCc1ccc(N=[N+]=[N-])cc1)C(=O)O
InChIInChI=1S/C23H32N6O8/c1-29(23(37)26-17(21(33)34)12-13-20(31)32)18(22(35)36)6-2-3-14-25-19(30)7-4-5-15-8-10-16(11-9-15)27-28-24/h8-11,17-18H,2-7,12-14H2,1H3,(H,25,30)(H,26,37)(H,31,32)(H,33,34)(H,35,36)
InChIKeyUFBAFUJIPZNRET-UHFFFAOYSA-N
XLogP2.65
TPSA222.10 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 52.65
H-Bond Donors ≤ 55
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-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 122616990
2-[[5-[[4-(4-azidobenzoyl)piperazine-1-carbonyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 155338484
(2S)-6-[[4-[(4-azidobenzoyl)amino]-7-(5-carboxypentylamino)-7-oxoheptanoyl]amino]-2-(methylcarbamoylamino)hexanoic acid
CID 89418136
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
8-(4-azidophenyl)octanoic acid
CID 91667077
(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
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508
(2S)-2-[6-[[(2S)-2-acetamido-6-azidohexanoyl]amino]hexanoylamino]-6-[4-[4-(trifluoromethyl)phenyl]butanoylamino]hexanoic acid
CID 166980308
2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid
CID 58107663
6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
CID 177080541

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[4-(4-azidophenyl)butanoylamino]-1-carboxypentyl]-methylcarbamoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[[5-[4-(4-azidophenyl)butanoylamino]-1-carboxypentyl]-methylcarbamoyl]amino]pentanedioic acid (CID 155338461) is 2-[[[5-[4-(4-azidophenyl)butanoylamino]-1-carboxypentyl]-methylcarbamoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[[5-[4-(4-azidophenyl)butanoylamino]-1-carboxypentyl]-methylcarbamoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[[5-[4-(4-azidophenyl)butanoylamino]-1-carboxypentyl]-methylcarbamoyl]amino]pentanedioic acid is CN(C(=O)NC(CCC(=O)O)C(=O)O)C(CCCCNC(=O)CCCc1ccc(N=[N+]=[N-])cc1)C(=O)O.
What is the InChIKey of 2-[[[5-[4-(4-azidophenyl)butanoylamino]-1-carboxypentyl]-methylcarbamoyl]amino]pentanedioic acid?
The InChIKey is UFBAFUJIPZNRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O8/c1-29(23(37)26-17(21(33)34)12-13-20(31)32)18(22(35)36)6-2-3-14-25-19(30)7-4-5-15-8-10-16(11-9-15)27-28-24/h8-11,17-18H,2-7,12-14H2,1H3,(H,25,30)(H,26,37)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[[[5-[4-(4-azidophenyl)butanoylamino]-1-carboxypentyl]-methylcarbamoyl]amino]pentanedioic acid?
2-[[[5-[4-(4-azidophenyl)butanoylamino]-1-carboxypentyl]-methylcarbamoyl]amino]pentanedioic acid has a molecular weight of 520.54 g/mol, XLogP of 2.65, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-[4-(4-azidophenyl)butanoylamino]-1-carboxypentyl]-methylcarbamoyl]amino]pentanedioic acid is sourced from PubChem (CID 155338461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).