methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate

C28H39F3N6O9 — CID 91071144

About methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate

methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate (PubChem CID 91071144) has the molecular formula C28H39F3N6O9 and a molecular weight of 660.65 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate
• PubChem CID: 91071144
• Molecular Formula: C28H39F3N6O9
• Molecular Weight: 660.65 g/mol
• Exact Mass: 660.27
• IUPAC Name: methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)CCC(NC(=O)OCc1ccccc1)C(N)=O
• InChI: InChI=1S/C28H39F3N6O9/c1-16(23(40)35-17(2)25(42)45-3)34-24(41)20(11-7-8-14-33-26(43)28(29,30)31)36-21(38)13-12-19(22(32)39)37-27(44)46-15-18-9-5-4-6-10-18/h4-6,9-10,16-17,19-20H,7-8,11-15H2,1-3H3,(H2,32,39)(H,33,43)(H,34,41)(H,35,40)(H,36,38)(H,37,44)/t16-,17+,19?,20+/m1/s1
• InChIKey: WBOXYFSUKKAAGF-XDKBUYFWSA-N
• XLogP: 0.06
• TPSA: 224.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.65
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate (CID 91071144) is methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)CCC(NC(=O)OCc1ccccc1)C(N)=O.

What is the InChIKey of methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate?

The InChIKey is WBOXYFSUKKAAGF-XDKBUYFWSA-N. The full InChI is InChI=1S/C28H39F3N6O9/c1-16(23(40)35-17(2)25(42)45-3)34-24(41)20(11-7-8-14-33-26(43)28(29,30)31)36-21(38)13-12-19(22(32)39)37-27(44)46-15-18-9-5-4-6-10-18/h4-6,9-10,16-17,19-20H,7-8,11-15H2,1-3H3,(H2,32,39)(H,33,43)(H,34,41)(H,35,40)(H,36,38)(H,37,44)/t16-,17+,19?,20+/m1/s1.

What are the key properties of methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate?

methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 660.65 g/mol, XLogP of 0.06, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 91071144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).