(2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C24H36F3N5O4 — CID 168679328

About (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

(2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 168679328) has the molecular formula C24H36F3N5O4 and a molecular weight of 515.58 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
• PubChem CID: 168679328
• Molecular Formula: C24H36F3N5O4
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.27
• IUPAC Name: (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
• SMILES: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C24H36F3N5O4/c1-23(2,3)18(32-22(36)24(25,26)27)21(35)31-17(11-14-7-5-4-6-8-14)20(34)30-16(13-28)12-15-9-10-29-19(15)33/h14-18H,4-12H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36)/t15-,16-,17-,18+/m0/s1
• InChIKey: BGYGREGYIHPQJX-XLAORIBOSA-N
• XLogP: 2.07
• TPSA: 140.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 168679328) is (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.

What is the InChIKey of (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

The InChIKey is BGYGREGYIHPQJX-XLAORIBOSA-N. The full InChI is InChI=1S/C24H36F3N5O4/c1-23(2,3)18(32-22(36)24(25,26)27)21(35)31-17(11-14-7-5-4-6-8-14)20(34)30-16(13-28)12-15-9-10-29-19(15)33/h14-18H,4-12H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36)/t15-,16-,17-,18+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

(2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 515.58 g/mol, XLogP of 2.07, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 168679328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).