(2S,4R)-N-[(R)-(4-carbamimidoylthiophen-2-yl)-phenylmethyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide

C33H31F2N5O5S — CID 163224831

About (2S,4R)-N-[(R)-(4-carbamimidoylthiophen-2-yl)-phenylmethyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(R)-(4-carbamimidoylthiophen-2-yl)-phenylmethyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 163224831) has the molecular formula C33H31F2N5O5S and a molecular weight of 647.70 g/mol. Its IUPAC name is (2S,4R)-N-[(R)-(4-carbamimidoylthiophen-2-yl)-phenylmethyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(R)-(4-carbamimidoylthiophen-2-yl)-phenylmethyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 163224831
• Molecular Formula: C33H31F2N5O5S
• Molecular Weight: 647.70 g/mol
• Exact Mass: 647.20
• IUPAC Name: (2S,4R)-N-[(R)-(4-carbamimidoylthiophen-2-yl)-phenylmethyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc([C@H](NC(=O)[C@@H]2C[C@@H](OC(F)F)CN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2)c1
• InChI: InChI=1S/C33H31F2N5O5S/c34-33(35)45-25-16-26(32(43)39-29(20-7-3-1-4-8-20)27-15-22(19-46-27)30(36)37)40(18-25)28(41)17-38-31(42)21-11-13-24(14-12-21)44-23-9-5-2-6-10-23/h1-15,19,25-26,29,33H,16-18H2,(H3,36,37)(H,38,42)(H,39,43)/t25-,26+,29-/m1/s1
• InChIKey: FNDLTGFDEWTVIO-UWPQIUOOSA-N
• XLogP: 4.67
• TPSA: 146.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.70
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(R)-(4-carbamimidoylthiophen-2-yl)-phenylmethyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(R)-(4-carbamimidoylthiophen-2-yl)-phenylmethyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide (CID 163224831) is (2S,4R)-N-[(R)-(4-carbamimidoylthiophen-2-yl)-phenylmethyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(R)-(4-carbamimidoylthiophen-2-yl)-phenylmethyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(R)-(4-carbamimidoylthiophen-2-yl)-phenylmethyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc([C@H](NC(=O)[C@@H]2C[C@@H](OC(F)F)CN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2)c1.

What is the InChIKey of (2S,4R)-N-[(R)-(4-carbamimidoylthiophen-2-yl)-phenylmethyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is FNDLTGFDEWTVIO-UWPQIUOOSA-N. The full InChI is InChI=1S/C33H31F2N5O5S/c34-33(35)45-25-16-26(32(43)39-29(20-7-3-1-4-8-20)27-15-22(19-46-27)30(36)37)40(18-25)28(41)17-38-31(42)21-11-13-24(14-12-21)44-23-9-5-2-6-10-23/h1-15,19,25-26,29,33H,16-18H2,(H3,36,37)(H,38,42)(H,39,43)/t25-,26+,29-/m1/s1.

What are the key properties of (2S,4R)-N-[(R)-(4-carbamimidoylthiophen-2-yl)-phenylmethyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(R)-(4-carbamimidoylthiophen-2-yl)-phenylmethyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 647.70 g/mol, XLogP of 4.67, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(R)-(4-carbamimidoylthiophen-2-yl)-phenylmethyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163224831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).