(2S)-1-[(2S,3S)-3-[[3-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-methylpropoxy]-2,5-dimethylbenzoyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C59H69F7N6O10 — CID 162580659

About (2S)-1-[(2S,3S)-3-[[3-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-methylpropoxy]-2,5-dimethylbenzoyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S,3S)-3-[[3-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-methylpropoxy]-2,5-dimethylbenzoyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 162580659) has the molecular formula C59H69F7N6O10 and a molecular weight of 1155.22 g/mol. Its IUPAC name is (2S)-1-[(2S,3S)-3-[[3-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-methylpropoxy]-2,5-dimethylbenzoyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,3S)-3-[[3-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-methylpropoxy]-2,5-dimethylbenzoyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• PubChem CID: 162580659
• Molecular Formula: C59H69F7N6O10
• Molecular Weight: 1155.22 g/mol
• Exact Mass: 1154.50
• IUPAC Name: (2S)-1-[(2S,3S)-3-[[3-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-methylpropoxy]-2,5-dimethylbenzoyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• SMILES: Cc1cc(O)c(C)c(C(=O)NC2(C(O)C(=O)N3CC(F)(F)C(C)(C)[C@H]3C(=O)NCC(C)COc3cc(C)cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C(=O)N4CC(F)(F)C(C)(C)[C@H]4C(=O)NCC(F)(F)F)c3C)CC2c2ccccc2)c1
• InChI: InChI=1S/C59H69F7N6O10/c1-31-20-38(34(4)42(73)22-31)49(77)70-56(25-40(56)37-18-14-11-15-19-37)47(75)53(81)72-30-58(62,63)54(6,7)45(72)50(78)67-26-33(3)27-82-43-23-32(2)21-39(35(43)5)48(76)69-41(24-36-16-12-10-13-17-36)44(74)52(80)71-29-57(60,61)55(8,9)46(71)51(79)68-28-59(64,65)66/h10-23,33,40-41,44-47,73-75H,24-30H2,1-9H3,(H,67,78)(H,68,79)(H,69,76)(H,70,77)/t33?,40?,41-,44-,45+,46+,47?,56?/m0/s1
• InChIKey: AMBLXDLAVZJKEI-QWNPMIAKSA-N
• XLogP: 6.60
• TPSA: 226.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.22
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3S)-3-[[3-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-methylpropoxy]-2,5-dimethylbenzoyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,3S)-3-[[3-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-methylpropoxy]-2,5-dimethylbenzoyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 162580659) is (2S)-1-[(2S,3S)-3-[[3-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-methylpropoxy]-2,5-dimethylbenzoyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,3S)-3-[[3-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-methylpropoxy]-2,5-dimethylbenzoyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,3S)-3-[[3-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-methylpropoxy]-2,5-dimethylbenzoyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is Cc1cc(O)c(C)c(C(=O)NC2(C(O)C(=O)N3CC(F)(F)C(C)(C)[C@H]3C(=O)NCC(C)COc3cc(C)cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C(=O)N4CC(F)(F)C(C)(C)[C@H]4C(=O)NCC(F)(F)F)c3C)CC2c2ccccc2)c1.

What is the InChIKey of (2S)-1-[(2S,3S)-3-[[3-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-methylpropoxy]-2,5-dimethylbenzoyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

The InChIKey is AMBLXDLAVZJKEI-QWNPMIAKSA-N. The full InChI is InChI=1S/C59H69F7N6O10/c1-31-20-38(34(4)42(73)22-31)49(77)70-56(25-40(56)37-18-14-11-15-19-37)47(75)53(81)72-30-58(62,63)54(6,7)45(72)50(78)67-26-33(3)27-82-43-23-32(2)21-39(35(43)5)48(76)69-41(24-36-16-12-10-13-17-36)44(74)52(80)71-29-57(60,61)55(8,9)46(71)51(79)68-28-59(64,65)66/h10-23,33,40-41,44-47,73-75H,24-30H2,1-9H3,(H,67,78)(H,68,79)(H,69,76)(H,70,77)/t33?,40?,41-,44-,45+,46+,47?,56?/m0/s1.

What are the key properties of (2S)-1-[(2S,3S)-3-[[3-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-methylpropoxy]-2,5-dimethylbenzoyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

(2S)-1-[(2S,3S)-3-[[3-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-methylpropoxy]-2,5-dimethylbenzoyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 1155.22 g/mol, XLogP of 6.60, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,3S)-3-[[3-[3-[[(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-methylpropoxy]-2,5-dimethylbenzoyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-3,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 162580659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).