(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide

C29H32FN5O4S — CID 163226424

IUPAC(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@H](c3ccc(F)cc3)CN2C(=O)CNC(=O)CCCOc2ccccc2)c1
InChIInChI=1S/C29H32FN5O4S/c30-22-10-8-19(9-11-22)20-14-25(29(38)34-15-24-13-21(18-40-24)28(31)32)35(17-20)27(37)16-33-26(36)7-4-12-39-23-5-2-1-3-6-23/h1-3,5-6,8-11,13,18,20,25H,4,7,12,14-17H2,(H3,31,32)(H,33,36)(H,34,38)/t20-,25-/m0/s1
InChIKeyUVTBODABHJGGQL-CPJSRVTESA-N
MW565.67 g/mol
LogP3.15
Rot. Bonds12

About (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 163226424) has the molecular formula C29H32FN5O4S and a molecular weight of 565.67 g/mol. Its IUPAC name is (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
PubChem CID163226424
Molecular FormulaC29H32FN5O4S
Molecular Weight565.67 g/mol
Exact Mass565.22
IUPAC Name(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@H](c3ccc(F)cc3)CN2C(=O)CNC(=O)CCCOc2ccccc2)c1
InChIInChI=1S/C29H32FN5O4S/c30-22-10-8-19(9-11-22)20-14-25(29(38)34-15-24-13-21(18-40-24)28(31)32)35(17-20)27(37)16-33-26(36)7-4-12-39-23-5-2-1-3-6-23/h1-3,5-6,8-11,13,18,20,25H,4,7,12,14-17H2,(H3,31,32)(H,33,36)(H,34,38)/t20-,25-/m0/s1
InChIKeyUVTBODABHJGGQL-CPJSRVTESA-N
XLogP3.15
TPSA137.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide (CID 163226424) is (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@H](c3ccc(F)cc3)CN2C(=O)CNC(=O)CCCOc2ccccc2)c1.
What is the InChIKey of (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is UVTBODABHJGGQL-CPJSRVTESA-N. The full InChI is InChI=1S/C29H32FN5O4S/c30-22-10-8-19(9-11-22)20-14-25(29(38)34-15-24-13-21(18-40-24)28(31)32)35(17-20)27(37)16-33-26(36)7-4-12-39-23-5-2-1-3-6-23/h1-3,5-6,8-11,13,18,20,25H,4,7,12,14-17H2,(H3,31,32)(H,33,36)(H,34,38)/t20-,25-/m0/s1.
What are the key properties of (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 565.67 g/mol, XLogP of 3.15, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163226424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).