methyl (2S)-3-(1H-indol-3-yl)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoate

C29H35N3O6 — CID 67162195

About methyl (2S)-3-(1H-indol-3-yl)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoate (PubChem CID 67162195) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-(1H-indol-3-yl)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoate
• PubChem CID: 67162195
• Molecular Formula: C29H35N3O6
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.25
• IUPAC Name: methyl (2S)-3-(1H-indol-3-yl)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoate
• SMILES: COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H35N3O6/c1-29(2,3)38-28(36)32-23(16-19-10-6-5-7-11-19)25(33)14-15-26(34)31-24(27(35)37-4)17-20-18-30-22-13-9-8-12-21(20)22/h5-13,18,23-24,30H,14-17H2,1-4H3,(H,31,34)(H,32,36)/t23?,24-/m0/s1
• InChIKey: MCKMCHZGXUAQNJ-CGAIIQECSA-N
• XLogP: 3.85
• TPSA: 126.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoate (CID 67162195) is methyl (2S)-3-(1H-indol-3-yl)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoate?

The InChIKey is MCKMCHZGXUAQNJ-CGAIIQECSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-29(2,3)38-28(36)32-23(16-19-10-6-5-7-11-19)25(33)14-15-26(34)31-24(27(35)37-4)17-20-18-30-22-13-9-8-12-21(20)22/h5-13,18,23-24,30H,14-17H2,1-4H3,(H,31,34)(H,32,36)/t23?,24-/m0/s1.

What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoate?

methyl (2S)-3-(1H-indol-3-yl)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoate has a molecular weight of 521.61 g/mol, XLogP of 3.85, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-(1H-indol-3-yl)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoate is sourced from PubChem (CID 67162195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).