1,2-bis[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]cyclopropane-1,2-dicarboxylic acid

C43H42N4O11S — CID 25000837

IUPAC1,2-bis[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]cyclopropane-1,2-dicarboxylic acid
SMILESCOc1cc(C2C(NC(=O)c3ccc(NC(=O)C4CCCC4)cc3)(C(=O)O)C2(NC(=O)c2ccc(NC(=O)C3CCCC3)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIInChI=1S/C43H42N4O11S/c1-57-32-23-28(16-21-31(32)58-39(52)33-11-6-22-59-33)34-42(40(53)54,46-37(50)26-12-17-29(18-13-26)44-35(48)24-7-2-3-8-24)43(34,41(55)56)47-38(51)27-14-19-30(20-15-27)45-36(49)25-9-4-5-10-25/h6,11-25,34H,2-5,7-10H2,1H3,(H,44,48)(H,45,49)(H,46,50)(H,47,51)(H,53,54)(H,55,56)
InChIKeyCVSYBKBAPIKQES-UHFFFAOYSA-N
MW822.89 g/mol
LogP5.84
Rot. Bonds14

About 1,2-bis[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]cyclopropane-1,2-dicarboxylic acid

1,2-bis[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]cyclopropane-1,2-dicarboxylic acid (PubChem CID 25000837) has the molecular formula C43H42N4O11S and a molecular weight of 822.89 g/mol. Its IUPAC name is 1,2-bis[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]cyclopropane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1,2-bis[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]cyclopropane-1,2-dicarboxylic acid
PubChem CID25000837
Molecular FormulaC43H42N4O11S
Molecular Weight822.89 g/mol
Exact Mass822.26
IUPAC Name1,2-bis[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]cyclopropane-1,2-dicarboxylic acid
SMILESCOc1cc(C2C(NC(=O)c3ccc(NC(=O)C4CCCC4)cc3)(C(=O)O)C2(NC(=O)c2ccc(NC(=O)C3CCCC3)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIInChI=1S/C43H42N4O11S/c1-57-32-23-28(16-21-31(32)58-39(52)33-11-6-22-59-33)34-42(40(53)54,46-37(50)26-12-17-29(18-13-26)44-35(48)24-7-2-3-8-24)43(34,41(55)56)47-38(51)27-14-19-30(20-15-27)45-36(49)25-9-4-5-10-25/h6,11-25,34H,2-5,7-10H2,1H3,(H,44,48)(H,45,49)(H,46,50)(H,47,51)(H,53,54)(H,55,56)
InChIKeyCVSYBKBAPIKQES-UHFFFAOYSA-N
XLogP5.84
TPSA226.53 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.89
LogP ≤ 55.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,2-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]cyclobutane-1,2-dicarboxylic acid
CID 25029852
1-[(4-aminobenzoyl)amino]-2,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-3-(methylamino)cyclobutane-1,3-dicarboxylic acid;cyclopropanecarbaldehyde;N-(4-formylphenyl)cyclopropanecarboxamide
CID 143686959
N-(3-bromo-4-methoxyphenyl)cyclopentanecarboxamide
CID 110776805
N-[4-[[4-(cyclopropanecarbonylamino)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 24682821
N-(3,4-dimethoxyphenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511138
[4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4624743
(2,4-dimethoxyphenyl) thiophene-2-carboxylate
CID 59558858
[4-[(4-methoxyphenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 1092077
3-(cyclopentanecarbonylamino)-4-methoxy-N-phenylbenzamide
CID 70686592
N-[3-(cyclobutanecarbonylamino)phenyl]thiophene-2-carboxamide
CID 31518537
4-(cyclopentanecarbonylamino)-N-(4-methoxyphenyl)benzamide
CID 2677112
diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34257471

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]cyclopropane-1,2-dicarboxylic acid?
The IUPAC name of 1,2-bis[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]cyclopropane-1,2-dicarboxylic acid (CID 25000837) is 1,2-bis[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]cyclopropane-1,2-dicarboxylic acid.
What is the SMILES notation for 1,2-bis[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]cyclopropane-1,2-dicarboxylic acid?
The canonical SMILES for 1,2-bis[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]cyclopropane-1,2-dicarboxylic acid is COc1cc(C2C(NC(=O)c3ccc(NC(=O)C4CCCC4)cc3)(C(=O)O)C2(NC(=O)c2ccc(NC(=O)C3CCCC3)cc2)C(=O)O)ccc1OC(=O)c1cccs1.
What is the InChIKey of 1,2-bis[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]cyclopropane-1,2-dicarboxylic acid?
The InChIKey is CVSYBKBAPIKQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N4O11S/c1-57-32-23-28(16-21-31(32)58-39(52)33-11-6-22-59-33)34-42(40(53)54,46-37(50)26-12-17-29(18-13-26)44-35(48)24-7-2-3-8-24)43(34,41(55)56)47-38(51)27-14-19-30(20-15-27)45-36(49)25-9-4-5-10-25/h6,11-25,34H,2-5,7-10H2,1H3,(H,44,48)(H,45,49)(H,46,50)(H,47,51)(H,53,54)(H,55,56).
What are the key properties of 1,2-bis[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]cyclopropane-1,2-dicarboxylic acid?
1,2-bis[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]cyclopropane-1,2-dicarboxylic acid has a molecular weight of 822.89 g/mol, XLogP of 5.84, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]cyclopropane-1,2-dicarboxylic acid is sourced from PubChem (CID 25000837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).