(2S,4R)-N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide

C29H29F4N5O4S — CID 170297487

About (2S,4R)-N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide (PubChem CID 170297487) has the molecular formula C29H29F4N5O4S and a molecular weight of 619.64 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide
• PubChem CID: 170297487
• Molecular Formula: C29H29F4N5O4S
• Molecular Weight: 619.64 g/mol
• Exact Mass: 619.19
• IUPAC Name: (2S,4R)-N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)C1=CSC([C@@H](C)NC(=O)[C@@H]2C[C@@H](OC(F)F)CN2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)C1
• InChI: InChI=1S/C29H29F4N5O4S/c1-14(23-9-16(13-43-23)25(34)35)37-27(41)22-10-17(42-28(30)31)12-38(22)24(39)11-36-26(40)15-6-7-21-19(8-15)18-4-2-3-5-20(18)29(21,32)33/h2-8,13-14,17,22-23,28H,9-12H2,1H3,(H3,34,35)(H,36,40)(H,37,41)/t14-,17-,22+,23?/m1/s1
• InChIKey: NRWDVAHSSSZMTO-MAXKOYJKSA-N
• XLogP: 3.58
• TPSA: 137.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.64
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide (CID 170297487) is (2S,4R)-N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide is [H]/N=C(\N)C1=CSC([C@@H](C)NC(=O)[C@@H]2C[C@@H](OC(F)F)CN2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)C1.

What is the InChIKey of (2S,4R)-N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide?

The InChIKey is NRWDVAHSSSZMTO-MAXKOYJKSA-N. The full InChI is InChI=1S/C29H29F4N5O4S/c1-14(23-9-16(13-43-23)25(34)35)37-27(41)22-10-17(42-28(30)31)12-38(22)24(39)11-36-26(40)15-6-7-21-19(8-15)18-4-2-3-5-20(18)29(21,32)33/h2-8,13-14,17,22-23,28H,9-12H2,1H3,(H3,34,35)(H,36,40)(H,37,41)/t14-,17-,22+,23?/m1/s1.

What are the key properties of (2S,4R)-N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide has a molecular weight of 619.64 g/mol, XLogP of 3.58, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R)-1-(4-carbamimidoyl-2,3-dihydrothiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170297487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).