(2S)-2-[[(2S,4R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4-fluoropentanoic acid

C47H68FN7O9S2 — CID 58789747

About (2S)-2-[[(2S,4R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4-fluoropentanoic acid

(2S)-2-[[(2S,4R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4-fluoropentanoic acid (PubChem CID 58789747) has the molecular formula C47H68FN7O9S2 and a molecular weight of 958.23 g/mol. Its IUPAC name is (2S)-2-[[(2S,4R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4-fluoropentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,4R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4-fluoropentanoic acid
• PubChem CID: 58789747
• Molecular Formula: C47H68FN7O9S2
• Molecular Weight: 958.23 g/mol
• Exact Mass: 957.45
• IUPAC Name: (2S)-2-[[(2S,4R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4-fluoropentanoic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@@H](CC(C)F)C(=O)O)N(C(=O)[C@@H](NC(=O)NC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C4(C)CCCCC4)C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C47H68FN7O9S2/c1-28(2)49-44-52-36(26-65-44)34-24-38(32-16-15-30(63-8)22-33(32)50-34)64-31-23-37(40(56)51-35(42(58)59)21-29(3)48)55(25-31)41(57)39(46(7)17-11-9-12-18-46)53-43(60)54-47(19-13-10-14-20-47)27-66(61,62)45(4,5)6/h15-16,22,24,26,28-29,31,35,37,39H,9-14,17-21,23,25,27H2,1-8H3,(H,49,52)(H,51,56)(H,58,59)(H2,53,54,60)/t29?,31-,35+,37+,39-/m1/s1
• InChIKey: FURCXEMGPPFTIM-FWCDLAEASA-N
• XLogP: 7.41
• TPSA: 218.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.23
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,4R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4-fluoropentanoic acid?

The IUPAC name of (2S)-2-[[(2S,4R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4-fluoropentanoic acid (CID 58789747) is (2S)-2-[[(2S,4R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4-fluoropentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,4R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4-fluoropentanoic acid?

The canonical SMILES for (2S)-2-[[(2S,4R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4-fluoropentanoic acid is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@@H](CC(C)F)C(=O)O)N(C(=O)[C@@H](NC(=O)NC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C4(C)CCCCC4)C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (2S)-2-[[(2S,4R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4-fluoropentanoic acid?

The InChIKey is FURCXEMGPPFTIM-FWCDLAEASA-N. The full InChI is InChI=1S/C47H68FN7O9S2/c1-28(2)49-44-52-36(26-65-44)34-24-38(32-16-15-30(63-8)22-33(32)50-34)64-31-23-37(40(56)51-35(42(58)59)21-29(3)48)55(25-31)41(57)39(46(7)17-11-9-12-18-46)53-43(60)54-47(19-13-10-14-20-47)27-66(61,62)45(4,5)6/h15-16,22,24,26,28-29,31,35,37,39H,9-14,17-21,23,25,27H2,1-8H3,(H,49,52)(H,51,56)(H,58,59)(H2,53,54,60)/t29?,31-,35+,37+,39-/m1/s1.

What are the key properties of (2S)-2-[[(2S,4R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4-fluoropentanoic acid?

(2S)-2-[[(2S,4R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4-fluoropentanoic acid has a molecular weight of 958.23 g/mol, XLogP of 7.41, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,4R)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-4-fluoropentanoic acid is sourced from PubChem (CID 58789747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).