(3R)-N-(1-benzylpyrrolidin-3-yl)-N-methyl-3-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxamide;methane;4-phenyl-N-pyrrolidin-3-ylbenzamide

C50H64N6O3 — CID 159159301

IUPAC(3R)-N-(1-benzylpyrrolidin-3-yl)-N-methyl-3-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxamide;methane;4-phenyl-N-pyrrolidin-3-ylbenzamide
SMILESC.C.C.CN(C(=O)N1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1)C1CCN(Cc2ccccc2)C1.O=C(NC1CCNC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H34N4O2.C17H18N2O.3CH4/c1-32(28-17-18-33(22-28)20-23-8-4-2-5-9-23)30(36)34-19-16-27(21-34)31-29(35)26-14-12-25(13-15-26)24-10-6-3-7-11-24;20-17(19-16-10-11-18-12-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13;;;/h2-15,27-28H,16-22H2,1H3,(H,31,35);1-9,16,18H,10-12H2,(H,19,20);3*1H4/t27-,28?;;;;/m1..../s1
InChIKeyKKHHLIRUPAOGAB-CHIHBVPLSA-N
MW797.10 g/mol
LogP8.84
Rot. Bonds9

About (3R)-N-(1-benzylpyrrolidin-3-yl)-N-methyl-3-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxamide;methane;4-phenyl-N-pyrrolidin-3-ylbenzamide

(3R)-N-(1-benzylpyrrolidin-3-yl)-N-methyl-3-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxamide;methane;4-phenyl-N-pyrrolidin-3-ylbenzamide (PubChem CID 159159301) has the molecular formula C50H64N6O3 and a molecular weight of 797.10 g/mol. Its IUPAC name is (3R)-N-(1-benzylpyrrolidin-3-yl)-N-methyl-3-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxamide;methane;4-phenyl-N-pyrrolidin-3-ylbenzamide.

Molecular Properties

Compound Name(3R)-N-(1-benzylpyrrolidin-3-yl)-N-methyl-3-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxamide;methane;4-phenyl-N-pyrrolidin-3-ylbenzamide
PubChem CID159159301
Molecular FormulaC50H64N6O3
Molecular Weight797.10 g/mol
Exact Mass796.50
IUPAC Name(3R)-N-(1-benzylpyrrolidin-3-yl)-N-methyl-3-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxamide;methane;4-phenyl-N-pyrrolidin-3-ylbenzamide
SMILESC.C.C.CN(C(=O)N1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1)C1CCN(Cc2ccccc2)C1.O=C(NC1CCNC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H34N4O2.C17H18N2O.3CH4/c1-32(28-17-18-33(22-28)20-23-8-4-2-5-9-23)30(36)34-19-16-27(21-34)31-29(35)26-14-12-25(13-15-26)24-10-6-3-7-11-24;20-17(19-16-10-11-18-12-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13;;;/h2-15,27-28H,16-22H2,1H3,(H,31,35);1-9,16,18H,10-12H2,(H,19,20);3*1H4/t27-,28?;;;;/m1..../s1
InChIKeyKKHHLIRUPAOGAB-CHIHBVPLSA-N
XLogP8.84
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.10
LogP ≤ 58.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1-benzylpyrrolidin-3-yl)-N-methyl-3-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxamide;methane;4-phenyl-N-pyrrolidin-3-ylbenzamide?
The IUPAC name of (3R)-N-(1-benzylpyrrolidin-3-yl)-N-methyl-3-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxamide;methane;4-phenyl-N-pyrrolidin-3-ylbenzamide (CID 159159301) is (3R)-N-(1-benzylpyrrolidin-3-yl)-N-methyl-3-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxamide;methane;4-phenyl-N-pyrrolidin-3-ylbenzamide.
What is the SMILES notation for (3R)-N-(1-benzylpyrrolidin-3-yl)-N-methyl-3-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxamide;methane;4-phenyl-N-pyrrolidin-3-ylbenzamide?
The canonical SMILES for (3R)-N-(1-benzylpyrrolidin-3-yl)-N-methyl-3-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxamide;methane;4-phenyl-N-pyrrolidin-3-ylbenzamide is C.C.C.CN(C(=O)N1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1)C1CCN(Cc2ccccc2)C1.O=C(NC1CCNC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (3R)-N-(1-benzylpyrrolidin-3-yl)-N-methyl-3-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxamide;methane;4-phenyl-N-pyrrolidin-3-ylbenzamide?
The InChIKey is KKHHLIRUPAOGAB-CHIHBVPLSA-N. The full InChI is InChI=1S/C30H34N4O2.C17H18N2O.3CH4/c1-32(28-17-18-33(22-28)20-23-8-4-2-5-9-23)30(36)34-19-16-27(21-34)31-29(35)26-14-12-25(13-15-26)24-10-6-3-7-11-24;20-17(19-16-10-11-18-12-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13;;;/h2-15,27-28H,16-22H2,1H3,(H,31,35);1-9,16,18H,10-12H2,(H,19,20);3*1H4/t27-,28?;;;;/m1..../s1.
What are the key properties of (3R)-N-(1-benzylpyrrolidin-3-yl)-N-methyl-3-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxamide;methane;4-phenyl-N-pyrrolidin-3-ylbenzamide?
(3R)-N-(1-benzylpyrrolidin-3-yl)-N-methyl-3-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxamide;methane;4-phenyl-N-pyrrolidin-3-ylbenzamide has a molecular weight of 797.10 g/mol, XLogP of 8.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1-benzylpyrrolidin-3-yl)-N-methyl-3-[(4-phenylbenzoyl)amino]pyrrolidine-1-carboxamide;methane;4-phenyl-N-pyrrolidin-3-ylbenzamide is sourced from PubChem (CID 159159301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).