2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid

C39H62F3N9O9 — CID 100935631

About 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid (PubChem CID 100935631) has the molecular formula C39H62F3N9O9 and a molecular weight of 857.97 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid
• PubChem CID: 100935631
• Molecular Formula: C39H62F3N9O9
• Molecular Weight: 857.97 g/mol
• Exact Mass: 857.46
• IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@](N)(CC(C)C)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)O
• InChI: InChI=1S/C39H62F3N9O9/c1-21(2)17-28(51-37(60)38(44,19-22(3)4)39(40,41)42)35(58)50-29(18-26-13-9-8-10-14-26)36(59)49-27(15-11-12-16-43)34(57)48-25(7)33(56)47-24(6)32(55)46-23(5)31(54)45-20-30(52)53/h8-10,13-14,21-25,27-29H,11-12,15-20,43-44H2,1-7H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)(H,49,59)(H,50,58)(H,51,60)(H,52,53)/t23-,24-,25-,27-,28-,29-,38-/m0/s1
• InChIKey: HSMQKOURMJXQBC-DHEQYCEJSA-N
• XLogP: -0.12
• TPSA: 293.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.97
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid (CID 100935631) is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid is CC(C)C[C@H](NC(=O)[C@@](N)(CC(C)C)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid?

The InChIKey is HSMQKOURMJXQBC-DHEQYCEJSA-N. The full InChI is InChI=1S/C39H62F3N9O9/c1-21(2)17-28(51-37(60)38(44,19-22(3)4)39(40,41)42)35(58)50-29(18-26-13-9-8-10-14-26)36(59)49-27(15-11-12-16-43)34(57)48-25(7)33(56)47-24(6)32(55)46-23(5)31(54)45-20-30(52)53/h8-10,13-14,21-25,27-29H,11-12,15-20,43-44H2,1-7H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)(H,49,59)(H,50,58)(H,51,60)(H,52,53)/t23-,24-,25-,27-,28-,29-,38-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid?

2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid has a molecular weight of 857.97 g/mol, XLogP of -0.12, 25 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 100935631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).