(3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide;(4R,7S)-1-cyclopropyl-4-ethyl-9,9-difluoro-11-methyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]dodecane-2,3,6-trione;(4R,7R)-1-cyclopropyl-4-ethyl-8-(3-methylsulfonylphenyl)sulfonyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione

C77H93F14N5O15S3 — CID 158730605

About (3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide;(4R,7S)-1-cyclopropyl-4-ethyl-9,9-difluoro-11-methyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]dodecane-2,3,6-trione;(4R,7R)-1-cyclopropyl-4-ethyl-8-(3-methylsulfonylphenyl)sulfonyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione

(3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide;(4R,7S)-1-cyclopropyl-4-ethyl-9,9-difluoro-11-methyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]dodecane-2,3,6-trione;(4R,7R)-1-cyclopropyl-4-ethyl-8-(3-methylsulfonylphenyl)sulfonyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione (PubChem CID 158730605) has the molecular formula C77H93F14N5O15S3 and a molecular weight of 1690.78 g/mol. Its IUPAC name is (3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide;(4R,7S)-1-cyclopropyl-4-ethyl-9,9-difluoro-11-methyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]dodecane-2,3,6-trione;(4R,7R)-1-cyclopropyl-4-ethyl-8-(3-methylsulfonylphenyl)sulfonyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione.

Molecular Properties

• Compound Name: (3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide;(4R,7S)-1-cyclopropyl-4-ethyl-9,9-difluoro-11-methyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]dodecane-2,3,6-trione;(4R,7R)-1-cyclopropyl-4-ethyl-8-(3-methylsulfonylphenyl)sulfonyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione
• PubChem CID: 158730605
• Molecular Formula: C77H93F14N5O15S3
• Molecular Weight: 1690.78 g/mol
• Exact Mass: 1689.56
• IUPAC Name: (3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide;(4R,7S)-1-cyclopropyl-4-ethyl-9,9-difluoro-11-methyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]dodecane-2,3,6-trione;(4R,7R)-1-cyclopropyl-4-ethyl-8-(3-methylsulfonylphenyl)sulfonyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione
• SMILES: CC[C@H](CC(=O)[C@H](CC(F)(F)CC(C)C)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)CC1CC1.CC[C@H](CC(=O)[C@H](CS(=O)(=O)c1cccc(S(C)(=O)=O)c1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)CC1CC1.CC[C@H](NC(=O)[C@H](CS(=O)(=O)CC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C28H31F4NO7S2.C26H33F6NO3.C23H29F4N3O5S/c1-3-18(26(36)25(35)13-17-7-8-17)14-24(34)23(33-27(28(30,31)32)19-9-11-20(29)12-10-19)16-42(39,40)22-6-4-5-21(15-22)41(2,37)38;1-4-17(23(36)22(35)11-16-5-6-16)12-21(34)20(14-25(28,29)13-15(2)3)33-24(26(30,31)32)18-7-9-19(27)10-8-18;1-2-17(19(31)22(33)28-16-9-10-16)30-21(32)18(12-36(34,35)11-13-3-4-13)29-20(23(25,26)27)14-5-7-15(24)8-6-14/h4-6,9-12,15,17-18,23,27,33H,3,7-8,13-14,16H2,1-2H3;7-10,15-17,20,24,33H,4-6,11-14H2,1-3H3;5-8,13,16-18,20,29H,2-4,9-12H2,1H3,(H,28,33)(H,30,32)/t18-,23+,27+;17-,20+,24+;17-,18-,20-/m110/s1
• InChIKey: ILAZTAPMVPTTMP-TXRLTJEMSA-N
• XLogP: 12.53
• TPSA: 316.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 43
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1690.78
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide;(4R,7S)-1-cyclopropyl-4-ethyl-9,9-difluoro-11-methyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]dodecane-2,3,6-trione;(4R,7R)-1-cyclopropyl-4-ethyl-8-(3-methylsulfonylphenyl)sulfonyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione?

The IUPAC name of (3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide;(4R,7S)-1-cyclopropyl-4-ethyl-9,9-difluoro-11-methyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]dodecane-2,3,6-trione;(4R,7R)-1-cyclopropyl-4-ethyl-8-(3-methylsulfonylphenyl)sulfonyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione (CID 158730605) is (3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide;(4R,7S)-1-cyclopropyl-4-ethyl-9,9-difluoro-11-methyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]dodecane-2,3,6-trione;(4R,7R)-1-cyclopropyl-4-ethyl-8-(3-methylsulfonylphenyl)sulfonyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione.

What is the SMILES notation for (3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide;(4R,7S)-1-cyclopropyl-4-ethyl-9,9-difluoro-11-methyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]dodecane-2,3,6-trione;(4R,7R)-1-cyclopropyl-4-ethyl-8-(3-methylsulfonylphenyl)sulfonyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione?

The canonical SMILES for (3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide;(4R,7S)-1-cyclopropyl-4-ethyl-9,9-difluoro-11-methyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]dodecane-2,3,6-trione;(4R,7R)-1-cyclopropyl-4-ethyl-8-(3-methylsulfonylphenyl)sulfonyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione is CC[C@H](CC(=O)[C@H](CC(F)(F)CC(C)C)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)CC1CC1.CC[C@H](CC(=O)[C@H](CS(=O)(=O)c1cccc(S(C)(=O)=O)c1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)CC1CC1.CC[C@H](NC(=O)[C@H](CS(=O)(=O)CC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1.

What is the InChIKey of (3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide;(4R,7S)-1-cyclopropyl-4-ethyl-9,9-difluoro-11-methyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]dodecane-2,3,6-trione;(4R,7R)-1-cyclopropyl-4-ethyl-8-(3-methylsulfonylphenyl)sulfonyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione?

The InChIKey is ILAZTAPMVPTTMP-TXRLTJEMSA-N. The full InChI is InChI=1S/C28H31F4NO7S2.C26H33F6NO3.C23H29F4N3O5S/c1-3-18(26(36)25(35)13-17-7-8-17)14-24(34)23(33-27(28(30,31)32)19-9-11-20(29)12-10-19)16-42(39,40)22-6-4-5-21(15-22)41(2,37)38;1-4-17(23(36)22(35)11-16-5-6-16)12-21(34)20(14-25(28,29)13-15(2)3)33-24(26(30,31)32)18-7-9-19(27)10-8-18;1-2-17(19(31)22(33)28-16-9-10-16)30-21(32)18(12-36(34,35)11-13-3-4-13)29-20(23(25,26)27)14-5-7-15(24)8-6-14/h4-6,9-12,15,17-18,23,27,33H,3,7-8,13-14,16H2,1-2H3;7-10,15-17,20,24,33H,4-6,11-14H2,1-3H3;5-8,13,16-18,20,29H,2-4,9-12H2,1H3,(H,28,33)(H,30,32)/t18-,23+,27+;17-,20+,24+;17-,18-,20-/m110/s1.

What are the key properties of (3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide;(4R,7S)-1-cyclopropyl-4-ethyl-9,9-difluoro-11-methyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]dodecane-2,3,6-trione;(4R,7R)-1-cyclopropyl-4-ethyl-8-(3-methylsulfonylphenyl)sulfonyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione?

(3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide;(4R,7S)-1-cyclopropyl-4-ethyl-9,9-difluoro-11-methyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]dodecane-2,3,6-trione;(4R,7R)-1-cyclopropyl-4-ethyl-8-(3-methylsulfonylphenyl)sulfonyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione has a molecular weight of 1690.78 g/mol, XLogP of 12.53, 43 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide;(4R,7S)-1-cyclopropyl-4-ethyl-9,9-difluoro-11-methyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]dodecane-2,3,6-trione;(4R,7R)-1-cyclopropyl-4-ethyl-8-(3-methylsulfonylphenyl)sulfonyl-7-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]octane-2,3,6-trione is sourced from PubChem (CID 158730605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).