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

C25H33N5O4S — CID 56673691

IUPAC(2S)-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C25H33N5O4S/c1-17(2)22(29-35(33,34)16-19-7-4-3-5-8-19)25(32)30-14-6-9-21(30)24(31)28-15-18-10-12-20(13-11-18)23(26)27/h3-5,7-8,10-13,17,21-22,29H,6,9,14-16H2,1-2H3,(H3,26,27)(H,28,31)/t21-,22+/m0/s1
InChIKeyBTZOUFLORPKMGE-FCHUYYIVSA-N
MW499.64 g/mol
LogP1.72
Rot. Bonds10

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

(2S)-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 56673691) has the molecular formula C25H33N5O4S and a molecular weight of 499.64 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID56673691
Molecular FormulaC25H33N5O4S
Molecular Weight499.64 g/mol
Exact Mass499.23
IUPAC Name(2S)-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C25H33N5O4S/c1-17(2)22(29-35(33,34)16-19-7-4-3-5-8-19)25(32)30-14-6-9-21(30)24(31)28-15-18-10-12-20(13-11-18)23(26)27/h3-5,7-8,10-13,17,21-22,29H,6,9,14-16H2,1-2H3,(H3,26,27)(H,28,31)/t21-,22+/m0/s1
InChIKeyBTZOUFLORPKMGE-FCHUYYIVSA-N
XLogP1.72
TPSA145.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 51.72
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-methylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (CID 56673691) is (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is BTZOUFLORPKMGE-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H33N5O4S/c1-17(2)22(29-35(33,34)16-19-7-4-3-5-8-19)25(32)30-14-6-9-21(30)24(31)28-15-18-10-12-20(13-11-18)23(26)27/h3-5,7-8,10-13,17,21-22,29H,6,9,14-16H2,1-2H3,(H3,26,27)(H,28,31)/t21-,22+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-(benzylsulfonylamino)-3-methylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 499.64 g/mol, XLogP of 1.72, 10 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-methylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56673691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).