1-[(2R)-3-[[4-(aminomethyl)cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C33H46FN5O3S2 — CID 170575488

About 1-[(2R)-3-[[4-(aminomethyl)cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[(2R)-3-[[4-(aminomethyl)cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170575488) has the molecular formula C33H46FN5O3S2 and a molecular weight of 643.90 g/mol. Its IUPAC name is 1-[(2R)-3-[[4-(aminomethyl)cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R)-3-[[4-(aminomethyl)cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170575488
• Molecular Formula: C33H46FN5O3S2
• Molecular Weight: 643.90 g/mol
• Exact Mass: 643.30
• IUPAC Name: 1-[(2R)-3-[[4-(aminomethyl)cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SCC2CCC(CN)CC2)cc1
• InChI: InChI=1S/C33H46FN5O3S2/c1-21-27(43-20-37-21)25-12-10-23(11-13-25)18-36-29(40)26-5-4-16-39(26)30(41)28(38-31(42)33(34)14-15-33)32(2,3)44-19-24-8-6-22(17-35)7-9-24/h10-13,20,22,24,26,28H,4-9,14-19,35H2,1-3H3,(H,36,40)(H,38,42)/t22?,24?,26?,28-/m1/s1
• InChIKey: RYZRPMAODGHQDQ-PNHZLLSHSA-N
• XLogP: 4.99
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.90
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-[[4-(aminomethyl)cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2R)-3-[[4-(aminomethyl)cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170575488) is 1-[(2R)-3-[[4-(aminomethyl)cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2R)-3-[[4-(aminomethyl)cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2R)-3-[[4-(aminomethyl)cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SCC2CCC(CN)CC2)cc1.

What is the InChIKey of 1-[(2R)-3-[[4-(aminomethyl)cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is RYZRPMAODGHQDQ-PNHZLLSHSA-N. The full InChI is InChI=1S/C33H46FN5O3S2/c1-21-27(43-20-37-21)25-12-10-23(11-13-25)18-36-29(40)26-5-4-16-39(26)30(41)28(38-31(42)33(34)14-15-33)32(2,3)44-19-24-8-6-22(17-35)7-9-24/h10-13,20,22,24,26,28H,4-9,14-19,35H2,1-3H3,(H,36,40)(H,38,42)/t22?,24?,26?,28-/m1/s1.

What are the key properties of 1-[(2R)-3-[[4-(aminomethyl)cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[(2R)-3-[[4-(aminomethyl)cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 643.90 g/mol, XLogP of 4.99, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-3-[[4-(aminomethyl)cyclohexyl]methylsulfanyl]-2-[(1-fluorocyclopropanecarbonyl)amino]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170575488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).