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

C35H46N6O4S — CID 53345652

IUPAC(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-phenylpentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C35H46N6O4S/c36-33(37)30-17-14-28(15-18-30)24-39-34(42)31(19-16-27-20-22-38-23-21-27)40-35(43)32(13-7-12-26-8-3-1-4-9-26)41-46(44,45)25-29-10-5-2-6-11-29/h1-6,8-11,14-15,17-18,27,31-32,38,41H,7,12-13,16,19-25H2,(H3,36,37)(H,39,42)(H,40,43)/t31-,32+/m0/s1
InChIKeyMCDKKKIUEGNSPK-AJQTZOPKSA-N
MW646.86 g/mol
LogP3.36
Rot. Bonds17

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

(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-phenylpentanamide (PubChem CID 53345652) has the molecular formula C35H46N6O4S and a molecular weight of 646.86 g/mol. Its IUPAC name is (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-phenylpentanamide.

Molecular Properties

Compound Name(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-phenylpentanamide
PubChem CID53345652
Molecular FormulaC35H46N6O4S
Molecular Weight646.86 g/mol
Exact Mass646.33
IUPAC Name(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-phenylpentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C35H46N6O4S/c36-33(37)30-17-14-28(15-18-30)24-39-34(42)31(19-16-27-20-22-38-23-21-27)40-35(43)32(13-7-12-26-8-3-1-4-9-26)41-46(44,45)25-29-10-5-2-6-11-29/h1-6,8-11,14-15,17-18,27,31-32,38,41H,7,12-13,16,19-25H2,(H3,36,37)(H,39,42)(H,40,43)/t31-,32+/m0/s1
InChIKeyMCDKKKIUEGNSPK-AJQTZOPKSA-N
XLogP3.36
TPSA166.27 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.86
LogP ≤ 53.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-phenylpentanamide?
The IUPAC name of (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-phenylpentanamide (CID 53345652) is (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-phenylpentanamide.
What is the SMILES notation for (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-phenylpentanamide?
The canonical SMILES for (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-phenylpentanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC2CCNCC2)NC(=O)[C@@H](CCCc2ccccc2)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-phenylpentanamide?
The InChIKey is MCDKKKIUEGNSPK-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H46N6O4S/c36-33(37)30-17-14-28(15-18-30)24-39-34(42)31(19-16-27-20-22-38-23-21-27)40-35(43)32(13-7-12-26-8-3-1-4-9-26)41-46(44,45)25-29-10-5-2-6-11-29/h1-6,8-11,14-15,17-18,27,31-32,38,41H,7,12-13,16,19-25H2,(H3,36,37)(H,39,42)(H,40,43)/t31-,32+/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-phenylpentanamide?
(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-phenylpentanamide has a molecular weight of 646.86 g/mol, XLogP of 3.36, 17 rotatable bonds, 6 hydrogen bond donors, and 6 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-phenylpentanamide is sourced from PubChem (CID 53345652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).