(2S)-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[[1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide

C28H38N6O5S — CID 15285659

IUPAC(2S)-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[[1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESN/C(=N\O)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C28H38N6O5S/c29-28(31-37)33-16-13-22(14-17-33)19-30-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-40(38,39)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32,37H,7,12-20H2,(H2,29,31)(H,30,35)/t24-,25+/m1/s1
InChIKeyKDICUCDVBDXDPZ-RPBOFIJWSA-N
MW570.72 g/mol
LogP1.24
Rot. Bonds10

About (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[[1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[[1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 15285659) has the molecular formula C28H38N6O5S and a molecular weight of 570.72 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[[1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[[1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID15285659
Molecular FormulaC28H38N6O5S
Molecular Weight570.72 g/mol
Exact Mass570.26
IUPAC Name(2S)-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[[1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESN/C(=N\O)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C28H38N6O5S/c29-28(31-37)33-16-13-22(14-17-33)19-30-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-40(38,39)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32,37H,7,12-20H2,(H2,29,31)(H,30,35)/t24-,25+/m1/s1
InChIKeyKDICUCDVBDXDPZ-RPBOFIJWSA-N
XLogP1.24
TPSA157.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.72
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[[1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[[1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 15285659) is (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[[1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[[1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[[1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide is N/C(=N\O)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[[1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is KDICUCDVBDXDPZ-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H38N6O5S/c29-28(31-37)33-16-13-22(14-17-33)19-30-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-40(38,39)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32,37H,7,12-20H2,(H2,29,31)(H,30,35)/t24-,25+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[[1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[[1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 570.72 g/mol, XLogP of 1.24, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[[1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 15285659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).