(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C28H38N4O4S — CID 10768464

IUPAC(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESNC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C28H38N4O4S/c29-24-15-13-22(14-16-24)19-30-27(33)26-12-7-17-32(26)28(34)25(18-21-8-3-1-4-9-21)31-37(35,36)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-26,31H,7,12-20,29H2,(H,30,33)/t22?,24?,25-,26+/m1/s1
InChIKeyJKZRXHLCGAKBPH-UKTLEQMESA-N
MW526.70 g/mol
LogP2.34
Rot. Bonds10

About (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 10768464) has the molecular formula C28H38N4O4S and a molecular weight of 526.70 g/mol. Its IUPAC name is (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID10768464
Molecular FormulaC28H38N4O4S
Molecular Weight526.70 g/mol
Exact Mass526.26
IUPAC Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESNC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C28H38N4O4S/c29-24-15-13-22(14-16-24)19-30-27(33)26-12-7-17-32(26)28(34)25(18-21-8-3-1-4-9-21)31-37(35,36)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-26,31H,7,12-20,29H2,(H,30,33)/t22?,24?,25-,26+/m1/s1
InChIKeyJKZRXHLCGAKBPH-UKTLEQMESA-N
XLogP2.34
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 10768464) is (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is JKZRXHLCGAKBPH-UKTLEQMESA-N. The full InChI is InChI=1S/C28H38N4O4S/c29-24-15-13-22(14-16-24)19-30-27(33)26-12-7-17-32(26)28(34)25(18-21-8-3-1-4-9-21)31-37(35,36)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-26,31H,7,12-20,29H2,(H,30,33)/t22?,24?,25-,26+/m1/s1.
What are the key properties of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 526.70 g/mol, XLogP of 2.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10768464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).