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

C36H47N9O16 — CID 155338498

IUPAC2-[[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
SMILES[N-]=[N+]=Nc1cc(C(=O)N2CCC(CC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)cc(C(=O)N2CCC(CC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)c1
InChIInChI=1S/C36H47N9O16/c37-43-42-22-16-20(29(50)44-9-5-18(6-10-44)13-25(33(56)57)40-35(60)38-23(31(52)53)1-3-27(46)47)15-21(17-22)30(51)45-11-7-19(8-12-45)14-26(34(58)59)41-36(61)39-24(32(54)55)2-4-28(48)49/h15-19,23-26H,1-14H2,(H,46,47)(H,48,49)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,38,40,60)(H2,39,41,61)
InChIKeyWXFMTTLGNODTAI-UHFFFAOYSA-N
MW861.82 g/mol
LogP1.25
Rot. Bonds21

About 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

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 (PubChem CID 155338498) has the molecular formula C36H47N9O16 and a molecular weight of 861.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID155338498
Molecular FormulaC36H47N9O16
Molecular Weight861.82 g/mol
Exact Mass861.31
IUPAC Name2-[[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
SMILES[N-]=[N+]=Nc1cc(C(=O)N2CCC(CC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)cc(C(=O)N2CCC(CC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)c1
InChIInChI=1S/C36H47N9O16/c37-43-42-22-16-20(29(50)44-9-5-18(6-10-44)13-25(33(56)57)40-35(60)38-23(31(52)53)1-3-27(46)47)15-21(17-22)30(51)45-11-7-19(8-12-45)14-26(34(58)59)41-36(61)39-24(32(54)55)2-4-28(48)49/h15-19,23-26H,1-14H2,(H,46,47)(H,48,49)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,38,40,60)(H2,39,41,61)
InChIKeyWXFMTTLGNODTAI-UHFFFAOYSA-N
XLogP1.25
TPSA395.44 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.82
LogP ≤ 51.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

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-[3-azido-5-[4-[2-carboxy-2-(1,3-dicarboxypropylcarbamoylamino)ethyl]piperidine-1-carbonyl]benzoyl]piperidin-4-yl]-1-carboxyethyl]carbamoylamino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [N-]=[N+]=Nc1cc(C(=O)N2CCC(CC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)cc(C(=O)N2CCC(CC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)c1.
What is the InChIKey of 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?
The InChIKey is WXFMTTLGNODTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N9O16/c37-43-42-22-16-20(29(50)44-9-5-18(6-10-44)13-25(33(56)57)40-35(60)38-23(31(52)53)1-3-27(46)47)15-21(17-22)30(51)45-11-7-19(8-12-45)14-26(34(58)59)41-36(61)39-24(32(54)55)2-4-28(48)49/h15-19,23-26H,1-14H2,(H,46,47)(H,48,49)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H2,38,40,60)(H2,39,41,61).
What are the key properties of 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?
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 has a molecular weight of 861.82 g/mol, XLogP of 1.25, 21 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155338498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).