(2S)-N-[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-2-propan-2-yltridecanamide

C35H54F3N3O6 — CID 159437525

About (2S)-N-[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-2-propan-2-yltridecanamide

(2S)-N-[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-2-propan-2-yltridecanamide (PubChem CID 159437525) has the molecular formula C35H54F3N3O6 and a molecular weight of 669.83 g/mol. Its IUPAC name is (2S)-N-[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-2-propan-2-yltridecanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-2-propan-2-yltridecanamide
• PubChem CID: 159437525
• Molecular Formula: C35H54F3N3O6
• Molecular Weight: 669.83 g/mol
• Exact Mass: 669.40
• IUPAC Name: (2S)-N-[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-2-propan-2-yltridecanamide
• SMILES: CCCCCCCCCC(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](C)C(=O)NC(CCC(N)=O)C(O)C(F)(F)F)C(C)C
• InChI: InChI=1S/C35H54F3N3O6/c1-5-6-7-8-9-10-14-17-26(42)22-27(23(2)3)34(47)41-29(21-25-15-12-11-13-16-25)30(43)20-24(4)33(46)40-28(18-19-31(39)44)32(45)35(36,37)38/h11-13,15-16,23-24,27-29,32,45H,5-10,14,17-22H2,1-4H3,(H2,39,44)(H,40,46)(H,41,47)/t24-,27+,28?,29+,32?/m1/s1
• InChIKey: LRTLXHXNILSXBI-NWJUBAROSA-N
• XLogP: 5.35
• TPSA: 155.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.83
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-2-propan-2-yltridecanamide?

The IUPAC name of (2S)-N-[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-2-propan-2-yltridecanamide (CID 159437525) is (2S)-N-[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-2-propan-2-yltridecanamide.

What is the SMILES notation for (2S)-N-[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-2-propan-2-yltridecanamide?

The canonical SMILES for (2S)-N-[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-2-propan-2-yltridecanamide is CCCCCCCCCC(=O)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](C)C(=O)NC(CCC(N)=O)C(O)C(F)(F)F)C(C)C.

What is the InChIKey of (2S)-N-[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-2-propan-2-yltridecanamide?

The InChIKey is LRTLXHXNILSXBI-NWJUBAROSA-N. The full InChI is InChI=1S/C35H54F3N3O6/c1-5-6-7-8-9-10-14-17-26(42)22-27(23(2)3)34(47)41-29(21-25-15-12-11-13-16-25)30(43)20-24(4)33(46)40-28(18-19-31(39)44)32(45)35(36,37)38/h11-13,15-16,23-24,27-29,32,45H,5-10,14,17-22H2,1-4H3,(H2,39,44)(H,40,46)(H,41,47)/t24-,27+,28?,29+,32?/m1/s1.

What are the key properties of (2S)-N-[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-2-propan-2-yltridecanamide?

(2S)-N-[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-2-propan-2-yltridecanamide has a molecular weight of 669.83 g/mol, XLogP of 5.35, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,5R)-6-[(6-amino-1,1,1-trifluoro-2-hydroxy-6-oxohexan-3-yl)amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-4-oxo-2-propan-2-yltridecanamide is sourced from PubChem (CID 159437525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).