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

C26H35N5O4S — CID 56673692

IUPAC(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C26H35N5O4S/c1-18(2)15-22(30-36(34,35)17-20-7-4-3-5-8-20)26(33)31-14-6-9-23(31)25(32)29-16-19-10-12-21(13-11-19)24(27)28/h3-5,7-8,10-13,18,22-23,30H,6,9,14-17H2,1-2H3,(H3,27,28)(H,29,32)/t22-,23+/m1/s1
InChIKeyDQTHQWDHVZBQHX-PKTZIBPZSA-N
MW513.66 g/mol
LogP2.11
Rot. Bonds11

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

(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 56673692) has the molecular formula C26H35N5O4S and a molecular weight of 513.66 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID56673692
Molecular FormulaC26H35N5O4S
Molecular Weight513.66 g/mol
Exact Mass513.24
IUPAC Name(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C26H35N5O4S/c1-18(2)15-22(30-36(34,35)17-20-7-4-3-5-8-20)26(33)31-14-6-9-23(31)25(32)29-16-19-10-12-21(13-11-19)24(27)28/h3-5,7-8,10-13,18,22-23,30H,6,9,14-17H2,1-2H3,(H3,27,28)(H,29,32)/t22-,23+/m1/s1
InChIKeyDQTHQWDHVZBQHX-PKTZIBPZSA-N
XLogP2.11
TPSA145.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 52.11
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)-4-methylpentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (CID 56673692) is (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is DQTHQWDHVZBQHX-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H35N5O4S/c1-18(2)15-22(30-36(34,35)17-20-7-4-3-5-8-20)26(33)31-14-6-9-23(31)25(32)29-16-19-10-12-21(13-11-19)24(27)28/h3-5,7-8,10-13,18,22-23,30H,6,9,14-17H2,1-2H3,(H3,27,28)(H,29,32)/t22-,23+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 513.66 g/mol, XLogP of 2.11, 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)-4-methylpentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56673692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).