1-acetyl-N-[1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]pyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one

C40H47N5O5S — CID 143643457

IUPAC1-acetyl-N-[1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]pyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one
SMILESCC(=O)N1CCCC1C(=O)NC1(C(N)=O)CC1/C=C\CCCCCNc1ccccc1S.COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C24H34N4O3S.C16H13NO2/c1-17(29)28-15-9-12-20(28)22(30)27-24(23(25)31)16-18(24)10-5-3-2-4-8-14-26-19-11-6-7-13-21(19)32;1-19-12-7-8-13-15(9-12)17-14(10-16(13)18)11-5-3-2-4-6-11/h5-7,10-11,13,18,20,26,32H,2-4,8-9,12,14-16H2,1H3,(H2,25,31)(H,27,30);2-10H,1H3,(H,17,18)/b10-5-;
InChIKeyCFCRJYJUBNWNIR-WIMVAJRLSA-N
MW709.91 g/mol
LogP6.08
Rot. Bonds13

About 1-acetyl-N-[1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]pyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one

1-acetyl-N-[1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]pyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one (PubChem CID 143643457) has the molecular formula C40H47N5O5S and a molecular weight of 709.91 g/mol. Its IUPAC name is 1-acetyl-N-[1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]pyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one.

Molecular Properties

Compound Name1-acetyl-N-[1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]pyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one
PubChem CID143643457
Molecular FormulaC40H47N5O5S
Molecular Weight709.91 g/mol
Exact Mass709.33
IUPAC Name1-acetyl-N-[1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]pyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one
SMILESCC(=O)N1CCCC1C(=O)NC1(C(N)=O)CC1/C=C\CCCCCNc1ccccc1S.COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C24H34N4O3S.C16H13NO2/c1-17(29)28-15-9-12-20(28)22(30)27-24(23(25)31)16-18(24)10-5-3-2-4-8-14-26-19-11-6-7-13-21(19)32;1-19-12-7-8-13-15(9-12)17-14(10-16(13)18)11-5-3-2-4-6-11/h5-7,10-11,13,18,20,26,32H,2-4,8-9,12,14-16H2,1H3,(H2,25,31)(H,27,30);2-10H,1H3,(H,17,18)/b10-5-;
InChIKeyCFCRJYJUBNWNIR-WIMVAJRLSA-N
XLogP6.08
TPSA146.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.91
LogP ≤ 56.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]pyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one?
The IUPAC name of 1-acetyl-N-[1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]pyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one (CID 143643457) is 1-acetyl-N-[1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]pyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one.
What is the SMILES notation for 1-acetyl-N-[1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]pyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one?
The canonical SMILES for 1-acetyl-N-[1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]pyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one is CC(=O)N1CCCC1C(=O)NC1(C(N)=O)CC1/C=C\CCCCCNc1ccccc1S.COc1ccc2c(=O)cc(-c3ccccc3)[nH]c2c1.
What is the InChIKey of 1-acetyl-N-[1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]pyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one?
The InChIKey is CFCRJYJUBNWNIR-WIMVAJRLSA-N. The full InChI is InChI=1S/C24H34N4O3S.C16H13NO2/c1-17(29)28-15-9-12-20(28)22(30)27-24(23(25)31)16-18(24)10-5-3-2-4-8-14-26-19-11-6-7-13-21(19)32;1-19-12-7-8-13-15(9-12)17-14(10-16(13)18)11-5-3-2-4-6-11/h5-7,10-11,13,18,20,26,32H,2-4,8-9,12,14-16H2,1H3,(H2,25,31)(H,27,30);2-10H,1H3,(H,17,18)/b10-5-;.
What are the key properties of 1-acetyl-N-[1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]pyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one?
1-acetyl-N-[1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]pyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one has a molecular weight of 709.91 g/mol, XLogP of 6.08, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]pyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one is sourced from PubChem (CID 143643457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).