(4S)-4-[[(2S)-3-carboxy-2-(hex-5-ynoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C41H57F3N6O11 — CID 18723899

About (4S)-4-[[(2S)-3-carboxy-2-(hex-5-ynoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-3-carboxy-2-(hex-5-ynoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18723899) has the molecular formula C41H57F3N6O11 and a molecular weight of 866.93 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3-carboxy-2-(hex-5-ynoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-3-carboxy-2-(hex-5-ynoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18723899
• Molecular Formula: C41H57F3N6O11
• Molecular Weight: 866.93 g/mol
• Exact Mass: 866.40
• IUPAC Name: (4S)-4-[[(2S)-3-carboxy-2-(hex-5-ynoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C#CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(C=O)CC(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C41H57F3N6O11/c1-8-9-10-15-31(52)46-30(20-33(55)56)37(59)47-27(16-17-32(53)54)35(57)48-29(19-25-14-12-11-13-24(25)4)38(60)50-34(40(5,6)7)39(61)49-28(18-23(2)3)36(58)45-26(22-51)21-41(42,43)44/h1,11-14,22-23,26-30,34H,9-10,15-21H2,2-7H3,(H,45,58)(H,46,52)(H,47,59)(H,48,57)(H,49,61)(H,50,60)(H,53,54)(H,55,56)/t26?,27-,28-,29-,30-,34+/m0/s1
• InChIKey: NKMGXQASJLHCKC-VNDVSOOMSA-N
• XLogP: 1.83
• TPSA: 266.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.93
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-3-carboxy-2-(hex-5-ynoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-3-carboxy-2-(hex-5-ynoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18723899) is (4S)-4-[[(2S)-3-carboxy-2-(hex-5-ynoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-3-carboxy-2-(hex-5-ynoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-3-carboxy-2-(hex-5-ynoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C#CCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(C=O)CC(F)(F)F)C(C)(C)C.

What is the InChIKey of (4S)-4-[[(2S)-3-carboxy-2-(hex-5-ynoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is NKMGXQASJLHCKC-VNDVSOOMSA-N. The full InChI is InChI=1S/C41H57F3N6O11/c1-8-9-10-15-31(52)46-30(20-33(55)56)37(59)47-27(16-17-32(53)54)35(57)48-29(19-25-14-12-11-13-24(25)4)38(60)50-34(40(5,6)7)39(61)49-28(18-23(2)3)36(58)45-26(22-51)21-41(42,43)44/h1,11-14,22-23,26-30,34H,9-10,15-21H2,2-7H3,(H,45,58)(H,46,52)(H,47,59)(H,48,57)(H,49,61)(H,50,60)(H,53,54)(H,55,56)/t26?,27-,28-,29-,30-,34+/m0/s1.

What are the key properties of (4S)-4-[[(2S)-3-carboxy-2-(hex-5-ynoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-3-carboxy-2-(hex-5-ynoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 866.93 g/mol, XLogP of 1.83, 25 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-3-carboxy-2-(hex-5-ynoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[(4,4,4-trifluoro-1-oxobutan-2-yl)amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18723899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).