(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-methylpentanoic acid

C36H57F3N8O7 — CID 167088000

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 167088000) has the molecular formula C36H57F3N8O7 and a molecular weight of 770.89 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 167088000
• Molecular Formula: C36H57F3N8O7
• Molecular Weight: 770.89 g/mol
• Exact Mass: 770.43
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-methylpentanoic acid
• SMILES: C=CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C36H57F3N8O7/c1-5-10-25(44-33(51)27(12-7-9-18-41)45-32(50)26(11-6-8-17-40)43-30(48)22(4)42)31(49)46-28(34(52)47-29(35(53)54)19-21(2)3)20-23-13-15-24(16-14-23)36(37,38)39/h5,13-16,21-22,25-29H,1,6-12,17-20,40-42H2,2-4H3,(H,43,48)(H,44,51)(H,45,50)(H,46,49)(H,47,52)(H,53,54)/t22-,25-,26-,27-,28-,29-/m0/s1
• InChIKey: VTISPNKSLXWZQU-AGEVTBPVSA-N
• XLogP: 0.98
• TPSA: 260.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.89
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-methylpentanoic acid (CID 167088000) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-methylpentanoic acid is C=CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is VTISPNKSLXWZQU-AGEVTBPVSA-N. The full InChI is InChI=1S/C36H57F3N8O7/c1-5-10-25(44-33(51)27(12-7-9-18-41)45-32(50)26(11-6-8-17-40)43-30(48)22(4)42)31(49)46-28(34(52)47-29(35(53)54)19-21(2)3)20-23-13-15-24(16-14-23)36(37,38)39/h5,13-16,21-22,25-29H,1,6-12,17-20,40-42H2,2-4H3,(H,43,48)(H,44,51)(H,45,50)(H,46,49)(H,47,52)(H,53,54)/t22-,25-,26-,27-,28-,29-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 770.89 g/mol, XLogP of 0.98, 25 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 167088000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).