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

C22H27N5O4S — CID 56947156

IUPAC(2S)-1-[2-(benzylsulfonylamino)acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C22H27N5O4S/c23-21(24)18-10-8-16(9-11-18)13-25-22(29)19-7-4-12-27(19)20(28)14-26-32(30,31)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19,26H,4,7,12-15H2,(H3,23,24)(H,25,29)/t19-/m0/s1
InChIKeyCEBNOQRCTYYHRQ-IBGZPJMESA-N
MW457.56 g/mol
LogP0.70
Rot. Bonds9

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

(2S)-1-[2-(benzylsulfonylamino)acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 56947156) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is (2S)-1-[2-(benzylsulfonylamino)acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(benzylsulfonylamino)acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID56947156
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name(2S)-1-[2-(benzylsulfonylamino)acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C22H27N5O4S/c23-21(24)18-10-8-16(9-11-18)13-25-22(29)19-7-4-12-27(19)20(28)14-26-32(30,31)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19,26H,4,7,12-15H2,(H3,23,24)(H,25,29)/t19-/m0/s1
InChIKeyCEBNOQRCTYYHRQ-IBGZPJMESA-N
XLogP0.70
TPSA145.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 50.70
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-[2-(benzylsulfonylamino)acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(benzylsulfonylamino)acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (CID 56947156) is (2S)-1-[2-(benzylsulfonylamino)acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(benzylsulfonylamino)acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(benzylsulfonylamino)acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-1-[2-(benzylsulfonylamino)acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is CEBNOQRCTYYHRQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O4S/c23-21(24)18-10-8-16(9-11-18)13-25-22(29)19-7-4-12-27(19)20(28)14-26-32(30,31)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19,26H,4,7,12-15H2,(H3,23,24)(H,25,29)/t19-/m0/s1.
What are the key properties of (2S)-1-[2-(benzylsulfonylamino)acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(benzylsulfonylamino)acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 0.70, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(benzylsulfonylamino)acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56947156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).