(3S)-N-[(1R,2S)-2-ethenyl-1-[(Z)-1-[methyl-[5-[(Z)-3-phenylprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]sulfonylamino]prop-1-enyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide

C43H47N3O3S — CID 143563453

IUPAC(3S)-N-[(1R,2S)-2-ethenyl-1-[(Z)-1-[methyl-[5-[(Z)-3-phenylprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]sulfonylamino]prop-1-enyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1CCN(Cc2cccc(-c3ccccc3)c2)C1)/C(=C/C)N(C)S(=O)(=O)C1=CC=CC(/C=C\Cc2ccccc2)=CC1
InChIInChI=1S/C43H47N3O3S/c1-4-39-30-43(39,44-42(47)38-27-28-46(32-38)31-35-20-13-23-37(29-35)36-21-10-7-11-22-36)41(5-2)45(3)50(48,49)40-24-14-19-34(25-26-40)18-12-17-33-15-8-6-9-16-33/h4-16,18-25,29,38-39H,1,17,26-28,30-32H2,2-3H3,(H,44,47)/b18-12-,41-5-/t38-,39+,43+/m0/s1
InChIKeyMMYAUNMXZGVGAC-NFFOOPQRSA-N
MW685.93 g/mol
LogP7.97
Rot. Bonds13

About (3S)-N-[(1R,2S)-2-ethenyl-1-[(Z)-1-[methyl-[5-[(Z)-3-phenylprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]sulfonylamino]prop-1-enyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-N-[(1R,2S)-2-ethenyl-1-[(Z)-1-[methyl-[5-[(Z)-3-phenylprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]sulfonylamino]prop-1-enyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 143563453) has the molecular formula C43H47N3O3S and a molecular weight of 685.93 g/mol. Its IUPAC name is (3S)-N-[(1R,2S)-2-ethenyl-1-[(Z)-1-[methyl-[5-[(Z)-3-phenylprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]sulfonylamino]prop-1-enyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R,2S)-2-ethenyl-1-[(Z)-1-[methyl-[5-[(Z)-3-phenylprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]sulfonylamino]prop-1-enyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID143563453
Molecular FormulaC43H47N3O3S
Molecular Weight685.93 g/mol
Exact Mass685.33
IUPAC Name(3S)-N-[(1R,2S)-2-ethenyl-1-[(Z)-1-[methyl-[5-[(Z)-3-phenylprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]sulfonylamino]prop-1-enyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1CCN(Cc2cccc(-c3ccccc3)c2)C1)/C(=C/C)N(C)S(=O)(=O)C1=CC=CC(/C=C\Cc2ccccc2)=CC1
InChIInChI=1S/C43H47N3O3S/c1-4-39-30-43(39,44-42(47)38-27-28-46(32-38)31-35-20-13-23-37(29-35)36-21-10-7-11-22-36)41(5-2)45(3)50(48,49)40-24-14-19-34(25-26-40)18-12-17-33-15-8-6-9-16-33/h4-16,18-25,29,38-39H,1,17,26-28,30-32H2,2-3H3,(H,44,47)/b18-12-,41-5-/t38-,39+,43+/m0/s1
InChIKeyMMYAUNMXZGVGAC-NFFOOPQRSA-N
XLogP7.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.93
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R,2S)-2-ethenyl-1-[(Z)-1-[methyl-[5-[(Z)-3-phenylprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]sulfonylamino]prop-1-enyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R,2S)-2-ethenyl-1-[(Z)-1-[methyl-[5-[(Z)-3-phenylprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]sulfonylamino]prop-1-enyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide (CID 143563453) is (3S)-N-[(1R,2S)-2-ethenyl-1-[(Z)-1-[methyl-[5-[(Z)-3-phenylprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]sulfonylamino]prop-1-enyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R,2S)-2-ethenyl-1-[(Z)-1-[methyl-[5-[(Z)-3-phenylprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]sulfonylamino]prop-1-enyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R,2S)-2-ethenyl-1-[(Z)-1-[methyl-[5-[(Z)-3-phenylprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]sulfonylamino]prop-1-enyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@H]1CCN(Cc2cccc(-c3ccccc3)c2)C1)/C(=C/C)N(C)S(=O)(=O)C1=CC=CC(/C=C\Cc2ccccc2)=CC1.
What is the InChIKey of (3S)-N-[(1R,2S)-2-ethenyl-1-[(Z)-1-[methyl-[5-[(Z)-3-phenylprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]sulfonylamino]prop-1-enyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is MMYAUNMXZGVGAC-NFFOOPQRSA-N. The full InChI is InChI=1S/C43H47N3O3S/c1-4-39-30-43(39,44-42(47)38-27-28-46(32-38)31-35-20-13-23-37(29-35)36-21-10-7-11-22-36)41(5-2)45(3)50(48,49)40-24-14-19-34(25-26-40)18-12-17-33-15-8-6-9-16-33/h4-16,18-25,29,38-39H,1,17,26-28,30-32H2,2-3H3,(H,44,47)/b18-12-,41-5-/t38-,39+,43+/m0/s1.
What are the key properties of (3S)-N-[(1R,2S)-2-ethenyl-1-[(Z)-1-[methyl-[5-[(Z)-3-phenylprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]sulfonylamino]prop-1-enyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-N-[(1R,2S)-2-ethenyl-1-[(Z)-1-[methyl-[5-[(Z)-3-phenylprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]sulfonylamino]prop-1-enyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 685.93 g/mol, XLogP of 7.97, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R,2S)-2-ethenyl-1-[(Z)-1-[methyl-[5-[(Z)-3-phenylprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]sulfonylamino]prop-1-enyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 143563453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).