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

C29H39N5O4S — CID 46899736

IUPAC(2S)-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C29H39N5O4S/c30-27(31)24-15-13-22(14-16-24)19-32-28(35)26-12-7-17-34(26)29(36)25(18-21-8-3-1-4-9-21)33-39(37,38)20-23-10-5-2-6-11-23/h2,5-6,10-11,13-16,21,25-26,33H,1,3-4,7-9,12,17-20H2,(H3,30,31)(H,32,35)/t25-,26+/m1/s1
InChIKeyDJNNZKJZFCRFRX-FTJBHMTQSA-N
MW553.73 g/mol
LogP3.04
Rot. Bonds11

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

(2S)-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 46899736) has the molecular formula C29H39N5O4S and a molecular weight of 553.73 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID46899736
Molecular FormulaC29H39N5O4S
Molecular Weight553.73 g/mol
Exact Mass553.27
IUPAC Name(2S)-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C29H39N5O4S/c30-27(31)24-15-13-22(14-16-24)19-32-28(35)26-12-7-17-34(26)29(36)25(18-21-8-3-1-4-9-21)33-39(37,38)20-23-10-5-2-6-11-23/h2,5-6,10-11,13-16,21,25-26,33H,1,3-4,7-9,12,17-20H2,(H3,30,31)(H,32,35)/t25-,26+/m1/s1
InChIKeyDJNNZKJZFCRFRX-FTJBHMTQSA-N
XLogP3.04
TPSA145.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (CID 46899736) is (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is DJNNZKJZFCRFRX-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H39N5O4S/c30-27(31)24-15-13-22(14-16-24)19-32-28(35)26-12-7-17-34(26)29(36)25(18-21-8-3-1-4-9-21)33-39(37,38)20-23-10-5-2-6-11-23/h2,5-6,10-11,13-16,21,25-26,33H,1,3-4,7-9,12,17-20H2,(H3,30,31)(H,32,35)/t25-,26+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 553.73 g/mol, XLogP of 3.04, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46899736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).