(4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-cyclohexyl-2-(methanesulfonamido)butanoyl]pyrrolidine-2-carboxamide

C29H40ClN5O5S2 — CID 143722417

IUPAC(4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-cyclohexyl-2-(methanesulfonamido)butanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)C2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)[C@@H](CCC2CCCCC2)NS(C)(=O)=O)c1
InChIInChI=1S/C29H40ClN5O5S2/c1-42(38,39)34-25(12-9-19-5-3-2-4-6-19)29(37)35-16-23(40-17-20-7-10-22(30)11-8-20)14-26(35)28(36)33-15-24-13-21(18-41-24)27(31)32/h7-8,10-11,13,18-19,23,25-26,34H,2-6,9,12,14-17H2,1H3,(H3,31,32)(H,33,36)/t23-,25-,26?/m1/s1
InChIKeyJMSGHRGTGNPPGC-VVTDDVKJSA-N
MW638.26 g/mol
LogP3.77
Rot. Bonds13

About (4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-cyclohexyl-2-(methanesulfonamido)butanoyl]pyrrolidine-2-carboxamide

(4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-cyclohexyl-2-(methanesulfonamido)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 143722417) has the molecular formula C29H40ClN5O5S2 and a molecular weight of 638.26 g/mol. Its IUPAC name is (4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-cyclohexyl-2-(methanesulfonamido)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-cyclohexyl-2-(methanesulfonamido)butanoyl]pyrrolidine-2-carboxamide
PubChem CID143722417
Molecular FormulaC29H40ClN5O5S2
Molecular Weight638.26 g/mol
Exact Mass637.22
IUPAC Name(4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-cyclohexyl-2-(methanesulfonamido)butanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)C2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)[C@@H](CCC2CCCCC2)NS(C)(=O)=O)c1
InChIInChI=1S/C29H40ClN5O5S2/c1-42(38,39)34-25(12-9-19-5-3-2-4-6-19)29(37)35-16-23(40-17-20-7-10-22(30)11-8-20)14-26(35)28(36)33-15-24-13-21(18-41-24)27(31)32/h7-8,10-11,13,18-19,23,25-26,34H,2-6,9,12,14-17H2,1H3,(H3,31,32)(H,33,36)/t23-,25-,26?/m1/s1
InChIKeyJMSGHRGTGNPPGC-VVTDDVKJSA-N
XLogP3.77
TPSA154.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.26
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 (4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-cyclohexyl-2-(methanesulfonamido)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-cyclohexyl-2-(methanesulfonamido)butanoyl]pyrrolidine-2-carboxamide (CID 143722417) is (4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-cyclohexyl-2-(methanesulfonamido)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-cyclohexyl-2-(methanesulfonamido)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-cyclohexyl-2-(methanesulfonamido)butanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)C2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)[C@@H](CCC2CCCCC2)NS(C)(=O)=O)c1.
What is the InChIKey of (4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-cyclohexyl-2-(methanesulfonamido)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is JMSGHRGTGNPPGC-VVTDDVKJSA-N. The full InChI is InChI=1S/C29H40ClN5O5S2/c1-42(38,39)34-25(12-9-19-5-3-2-4-6-19)29(37)35-16-23(40-17-20-7-10-22(30)11-8-20)14-26(35)28(36)33-15-24-13-21(18-41-24)27(31)32/h7-8,10-11,13,18-19,23,25-26,34H,2-6,9,12,14-17H2,1H3,(H3,31,32)(H,33,36)/t23-,25-,26?/m1/s1.
What are the key properties of (4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-cyclohexyl-2-(methanesulfonamido)butanoyl]pyrrolidine-2-carboxamide?
(4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-cyclohexyl-2-(methanesulfonamido)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 638.26 g/mol, XLogP of 3.77, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-cyclohexyl-2-(methanesulfonamido)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143722417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).