[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]amino]-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid

C31H52F3N7O7 — CID 68618284

About [(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]amino]-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid

[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]amino]-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid (PubChem CID 68618284) has the molecular formula C31H52F3N7O7 and a molecular weight of 691.79 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]amino]-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]amino]-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid
• PubChem CID: 68618284
• Molecular Formula: C31H52F3N7O7
• Molecular Weight: 691.79 g/mol
• Exact Mass: 691.39
• IUPAC Name: [(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]amino]-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid
• SMILES: CC[C@@H](Cn1nc(C)cc1C)C(=O)N[C@@H](CNC(=O)O)C(=O)N[C@@H](CC(C)C)[C@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(F)(F)F)C(C)C
• InChI: InChI=1S/C31H52F3N7O7/c1-9-21(14-41-20(8)12-19(7)40-41)27(44)38-23(13-35-30(47)48)28(45)37-22(10-16(2)3)24(42)11-18(6)26(43)39-25(17(4)5)29(46)36-15-31(32,33)34/h12,16-18,21-25,35,42H,9-11,13-15H2,1-8H3,(H,36,46)(H,37,45)(H,38,44)(H,39,43)(H,47,48)/t18-,21+,22+,23+,24-,25+/m1/s1
• InChIKey: RGAHKISRVPJNBS-WQSQPHBGSA-N
• XLogP: 2.02
• TPSA: 203.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.79
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]amino]-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid?

The IUPAC name of [(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]amino]-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid (CID 68618284) is [(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]amino]-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid.

What is the SMILES notation for [(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]amino]-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid?

The canonical SMILES for [(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]amino]-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid is CC[C@@H](Cn1nc(C)cc1C)C(=O)N[C@@H](CNC(=O)O)C(=O)N[C@@H](CC(C)C)[C@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(F)(F)F)C(C)C.

What is the InChIKey of [(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]amino]-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid?

The InChIKey is RGAHKISRVPJNBS-WQSQPHBGSA-N. The full InChI is InChI=1S/C31H52F3N7O7/c1-9-21(14-41-20(8)12-19(7)40-41)27(44)38-23(13-35-30(47)48)28(45)37-22(10-16(2)3)24(42)11-18(6)26(43)39-25(17(4)5)29(46)36-15-31(32,33)34/h12,16-18,21-25,35,42H,9-11,13-15H2,1-8H3,(H,36,46)(H,37,45)(H,38,44)(H,39,43)(H,47,48)/t18-,21+,22+,23+,24-,25+/m1/s1.

What are the key properties of [(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]amino]-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid?

[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]amino]-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid has a molecular weight of 691.79 g/mol, XLogP of 2.02, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]amino]-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid is sourced from PubChem (CID 68618284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).