(2S)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide

C28H35F3N6O4S — CID 67766262

IUPAC(2S)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H35F3N6O4S/c29-28(30,31)21-8-4-9-22(17-21)42(40,41)35-23(16-19-6-2-1-3-7-19)26(39)37-13-5-10-24(37)25(38)34-18-20-11-14-36(15-12-20)27(32)33/h1-4,6-9,17,20,23-24,35H,5,10-16,18H2,(H3,32,33)(H,34,38)/t23-,24+/m1/s1
InChIKeyUARPQQRHDSGBJP-RPWUZVMVSA-N
MW608.69 g/mol
LogP2.31
Rot. Bonds9

About (2S)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 67766262) has the molecular formula C28H35F3N6O4S and a molecular weight of 608.69 g/mol. Its IUPAC name is (2S)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide
PubChem CID67766262
Molecular FormulaC28H35F3N6O4S
Molecular Weight608.69 g/mol
Exact Mass608.24
IUPAC Name(2S)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H35F3N6O4S/c29-28(30,31)21-8-4-9-22(17-21)42(40,41)35-23(16-19-6-2-1-3-7-19)26(39)37-13-5-10-24(37)25(38)34-18-20-11-14-36(15-12-20)27(32)33/h1-4,6-9,17,20,23-24,35H,5,10-16,18H2,(H3,32,33)(H,34,38)/t23-,24+/m1/s1
InChIKeyUARPQQRHDSGBJP-RPWUZVMVSA-N
XLogP2.31
TPSA148.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.69
LogP ≤ 52.31
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)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide (CID 67766262) is (2S)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2S)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is UARPQQRHDSGBJP-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H35F3N6O4S/c29-28(30,31)21-8-4-9-22(17-21)42(40,41)35-23(16-19-6-2-1-3-7-19)26(39)37-13-5-10-24(37)25(38)34-18-20-11-14-36(15-12-20)27(32)33/h1-4,6-9,17,20,23-24,35H,5,10-16,18H2,(H3,32,33)(H,34,38)/t23-,24+/m1/s1.
What are the key properties of (2S)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 608.69 g/mol, XLogP of 2.31, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67766262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).