(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-methylphenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide

C29H31F2N5O5S — CID 169198948

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

(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-methylphenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 169198948) has the molecular formula C29H31F2N5O5S and a molecular weight of 599.66 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-methylphenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-methylphenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 169198948
• Molecular Formula: C29H31F2N5O5S
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.20
• IUPAC Name: (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-methylphenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@@H](OC(F)F)CN2C(=O)CNC(=O)c2ccc(Oc3ccc(C)cc3)cc2)c1
• InChI: InChI=1S/C29H31F2N5O5S/c1-16-3-7-20(8-4-16)40-21-9-5-18(6-10-21)27(38)34-13-25(37)36-14-22(41-29(30)31)12-23(36)28(39)35-17(2)24-11-19(15-42-24)26(32)33/h3-11,15,17,22-23,29H,12-14H2,1-2H3,(H3,32,33)(H,34,38)(H,35,39)/t17-,22-,23+/m1/s1
• InChIKey: SZGMICDZGQHVTF-ZQMYSKGWSA-N
• XLogP: 3.95
• TPSA: 146.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	3.95
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-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-methylphenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-methylphenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 169198948) is (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-methylphenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-methylphenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@@H](OC(F)F)CN2C(=O)CNC(=O)c2ccc(Oc3ccc(C)cc3)cc2)c1.

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

The InChIKey is SZGMICDZGQHVTF-ZQMYSKGWSA-N. The full InChI is InChI=1S/C29H31F2N5O5S/c1-16-3-7-20(8-4-16)40-21-9-5-18(6-10-21)27(38)34-13-25(37)36-14-22(41-29(30)31)12-23(36)28(39)35-17(2)24-11-19(15-42-24)26(32)33/h3-11,15,17,22-23,29H,12-14H2,1-2H3,(H3,32,33)(H,34,38)(H,35,39)/t17-,22-,23+/m1/s1.

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

(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-methylphenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 599.66 g/mol, XLogP of 3.95, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-methylphenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169198948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).