(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-pyridin-4-ylpentanamide

C34H45N7O4S — CID 53345653

IUPAC(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-pyridin-4-ylpentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccncc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C34H45N7O4S/c35-32(36)29-12-9-27(10-13-29)23-39-33(42)30(14-11-26-17-21-38-22-18-26)40-34(43)31(8-4-7-25-15-19-37-20-16-25)41-46(44,45)24-28-5-2-1-3-6-28/h1-3,5-6,9-10,12-13,15-16,19-20,26,30-31,38,41H,4,7-8,11,14,17-18,21-24H2,(H3,35,36)(H,39,42)(H,40,43)/t30-,31+/m0/s1
InChIKeyVNKFZBCCJJVXJG-IOWSJCHKSA-N
MW647.85 g/mol
LogP2.76
Rot. Bonds17

About (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-pyridin-4-ylpentanamide

(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-pyridin-4-ylpentanamide (PubChem CID 53345653) has the molecular formula C34H45N7O4S and a molecular weight of 647.85 g/mol. Its IUPAC name is (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-pyridin-4-ylpentanamide.

Molecular Properties

Compound Name(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-pyridin-4-ylpentanamide
PubChem CID53345653
Molecular FormulaC34H45N7O4S
Molecular Weight647.85 g/mol
Exact Mass647.33
IUPAC Name(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-pyridin-4-ylpentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccncc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C34H45N7O4S/c35-32(36)29-12-9-27(10-13-29)23-39-33(42)30(14-11-26-17-21-38-22-18-26)40-34(43)31(8-4-7-25-15-19-37-20-16-25)41-46(44,45)24-28-5-2-1-3-6-28/h1-3,5-6,9-10,12-13,15-16,19-20,26,30-31,38,41H,4,7-8,11,14,17-18,21-24H2,(H3,35,36)(H,39,42)(H,40,43)/t30-,31+/m0/s1
InChIKeyVNKFZBCCJJVXJG-IOWSJCHKSA-N
XLogP2.76
TPSA179.16 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.85
LogP ≤ 52.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-pyridin-4-ylpentanamide with MolForge

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Launch Full Analysis

Related Compounds

CR665
CID 25030387
(3R)-N-hydroxy-2-(4-pyridin-4-ylbenzyl)-1,2-thiazinane-3-carboxamide 1,1-dioxide
CID 9998685
3-Amidinophenylalanine deriv., 55
CID 11699903
US8569313, Inhibitor 14
CID 59603780
(2S)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]-1-[(2R)-3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide
CID 10280794
(2R)-2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-(1-oxidopyridin-1-ium-2-yl)butanamide
CID 44426214
BnSO2-D-Nva(Ph)-Abu(pyrid-4-yl)-NHBn(4-amidino)
CID 155529536
US8569313, Inhibitor 10
CID 44569889
US8569313, Inhibitor 11
CID 44569890
(2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide
CID 169192343
(2S)-1-[(4-fluorophenyl)methylsulfonyl]-N-[(2S)-4-methyl-1-oxo-1-(pyridin-3-ylmethylamino)pentan-2-yl]piperidine-2-carboxamide
CID 169192439
(2S)-N-[[6-(aminomethyl)-3-pyridinyl]methyl]-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 44264842

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-pyridin-4-ylpentanamide?
The IUPAC name of (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-pyridin-4-ylpentanamide (CID 53345653) is (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-pyridin-4-ylpentanamide.
What is the SMILES notation for (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-pyridin-4-ylpentanamide?
The canonical SMILES for (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-pyridin-4-ylpentanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccncc2)NS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-pyridin-4-ylpentanamide?
The InChIKey is VNKFZBCCJJVXJG-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H45N7O4S/c35-32(36)29-12-9-27(10-13-29)23-39-33(42)30(14-11-26-17-21-38-22-18-26)40-34(43)31(8-4-7-25-15-19-37-20-16-25)41-46(44,45)24-28-5-2-1-3-6-28/h1-3,5-6,9-10,12-13,15-16,19-20,26,30-31,38,41H,4,7-8,11,14,17-18,21-24H2,(H3,35,36)(H,39,42)(H,40,43)/t30-,31+/m0/s1.
What are the key properties of (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-pyridin-4-ylpentanamide?
(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-pyridin-4-ylpentanamide has a molecular weight of 647.85 g/mol, XLogP of 2.76, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-pyridin-4-ylpentanamide is sourced from PubChem (CID 53345653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).