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

C42H58N10O17 — CID 135322540

IUPAC2-[[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
SMILES[N-]=[N+]=Nc1ccc(C(=O)NC(CCC(=O)N2CCC(CC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)CCC(=O)N2CCC(CC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)cc1
InChIInChI=1S/C42H58N10O17/c43-50-49-27-3-1-25(2-4-27)36(59)44-26(5-9-32(53)51-17-13-23(14-18-51)21-30(39(64)65)47-41(68)45-28(37(60)61)7-11-34(55)56)6-10-33(54)52-19-15-24(16-20-52)22-31(40(66)67)48-42(69)46-29(38(62)63)8-12-35(57)58/h1-4,23-24,26,28-31H,5-22H2,(H,44,59)(H,55,56)(H,57,58)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H2,45,47,68)(H2,46,48,69)
InChIKeySPZWOGMTNBGGQP-UHFFFAOYSA-N
MW974.98 g/mol
LogP1.69
Rot. Bonds27

About 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

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 (PubChem CID 135322540) has the molecular formula C42H58N10O17 and a molecular weight of 974.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID135322540
Molecular FormulaC42H58N10O17
Molecular Weight974.98 g/mol
Exact Mass974.40
IUPAC Name2-[[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
SMILES[N-]=[N+]=Nc1ccc(C(=O)NC(CCC(=O)N2CCC(CC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)CCC(=O)N2CCC(CC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)cc1
InChIInChI=1S/C42H58N10O17/c43-50-49-27-3-1-25(2-4-27)36(59)44-26(5-9-32(53)51-17-13-23(14-18-51)21-30(39(64)65)47-41(68)45-28(37(60)61)7-11-34(55)56)6-10-33(54)52-19-15-24(16-20-52)22-31(40(66)67)48-42(69)46-29(38(62)63)8-12-35(57)58/h1-4,23-24,26,28-31H,5-22H2,(H,44,59)(H,55,56)(H,57,58)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H2,45,47,68)(H2,46,48,69)
InChIKeySPZWOGMTNBGGQP-UHFFFAOYSA-N
XLogP1.69
TPSA424.54 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.98
LogP ≤ 51.69
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-[[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 with MolForge

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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-[[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-[[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
4-[(4-carbamoylbenzoyl)amino]-5-cyclohexylpentanoic acid
CID 122056610
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
(2R)-2-[[(1S)-1-carboxy-2-[1-[3-[4-[(2R)-2-carboxy-2-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]ethyl]piperidine-1-carbonyl]-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid
CID 89418135
2-[[4-(2-carboxypyrrolidin-1-yl)sulfonylbenzoyl]amino]pentanedioic acid
CID 1716
(2S)-2-benzamido-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentanoic acid
CID 23007916
2-[[(1S)-1-carboxy-2-[1-[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]piperidin-4-yl]ethyl]carbamoylamino]pentanedioic acid
CID 122617061

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [N-]=[N+]=Nc1ccc(C(=O)NC(CCC(=O)N2CCC(CC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)CCC(=O)N2CCC(CC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is SPZWOGMTNBGGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N10O17/c43-50-49-27-3-1-25(2-4-27)36(59)44-26(5-9-32(53)51-17-13-23(14-18-51)21-30(39(64)65)47-41(68)45-28(37(60)61)7-11-34(55)56)6-10-33(54)52-19-15-24(16-20-52)22-31(40(66)67)48-42(69)46-29(38(62)63)8-12-35(57)58/h1-4,23-24,26,28-31H,5-22H2,(H,44,59)(H,55,56)(H,57,58)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H2,45,47,68)(H2,46,48,69).
What are the key properties of 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?
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 has a molecular weight of 974.98 g/mol, XLogP of 1.69, 27 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135322540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).