(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide

C27H36N4O2 — CID 10694782

IUPAC(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
SMILESNC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H36N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22-25H,7,12-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1
InChIKeySEBIKUOIXHBWMY-FEROLFGZSA-N
MW448.61 g/mol
LogP2.77
Rot. Bonds7

About (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 10694782) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID10694782
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
SMILESNC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H36N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22-25H,7,12-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1
InChIKeySEBIKUOIXHBWMY-FEROLFGZSA-N
XLogP2.77
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide (CID 10694782) is (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide is NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is SEBIKUOIXHBWMY-FEROLFGZSA-N. The full InChI is InChI=1S/C27H36N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22-25H,7,12-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1.
What are the key properties of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 448.61 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10694782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).