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

C29H30ClF4N5O5S — CID 170163690

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

(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-[4-(difluoromethyl)phenoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 170163690) has the molecular formula C29H30ClF4N5O5S and a molecular weight of 672.10 g/mol. Its IUPAC name is (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-[4-(difluoromethyl)phenoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-[4-(difluoromethyl)phenoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 170163690
• Molecular Formula: C29H30ClF4N5O5S
• Molecular Weight: 672.10 g/mol
• Exact Mass: 671.16
• IUPAC Name: (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-[4-(difluoromethyl)phenoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2C[C@@H](OC(F)F)CN2C(=O)CNC(=O)c2ccc(Oc3ccc(C(F)F)cc3)cc2)c1
• InChI: InChI=1S/C29H29F4N5O5S.ClH/c1-15(23-10-18(14-44-23)26(34)35)37-28(41)22-11-21(43-29(32)33)13-38(22)24(39)12-36-27(40)17-4-8-20(9-5-17)42-19-6-2-16(3-7-19)25(30)31;/h2-10,14-15,21-22,25,29H,11-13H2,1H3,(H3,34,35)(H,36,40)(H,37,41);1H/t15?,21-,22+;/m1./s1
• InChIKey: QTEXZUTVTCBSKY-VZFXHDKBSA-N
• XLogP: 5.00
• TPSA: 146.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.10
LogP ≤ 5	5.00
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-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-[4-(difluoromethyl)phenoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-[4-(difluoromethyl)phenoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride (CID 170163690) is (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-[4-(difluoromethyl)phenoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride.

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

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

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

The InChIKey is QTEXZUTVTCBSKY-VZFXHDKBSA-N. The full InChI is InChI=1S/C29H29F4N5O5S.ClH/c1-15(23-10-18(14-44-23)26(34)35)37-28(41)22-11-21(43-29(32)33)13-38(22)24(39)12-36-27(40)17-4-8-20(9-5-17)42-19-6-2-16(3-7-19)25(30)31;/h2-10,14-15,21-22,25,29H,11-13H2,1H3,(H3,34,35)(H,36,40)(H,37,41);1H/t15?,21-,22+;/m1./s1.

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

(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-[4-(difluoromethyl)phenoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 672.10 g/mol, XLogP of 5.00, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-[4-(difluoromethyl)phenoxy]benzoyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 170163690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).