(2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate

C31H35N3O3 — CID 10577242

About (2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate

(2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate (PubChem CID 10577242) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is (2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
• PubChem CID: 10577242
• Molecular Formula: C31H35N3O3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.27
• IUPAC Name: (2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
• SMILES: CC(C)C(OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H35N3O3/c1-21(2)28(24-15-9-6-10-16-24)37-30(36)34-31(4,19-25-20-32-27-18-12-11-17-26(25)27)29(35)33-22(3)23-13-7-5-8-14-23/h5-18,20-22,28,32H,19H2,1-4H3,(H,33,35)(H,34,36)/t22-,28?,31+/m0/s1
• InChIKey: DMJGWNANMMZGIM-QQEWOADOSA-N
• XLogP: 6.47
• TPSA: 83.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?

The IUPAC name of (2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate (CID 10577242) is (2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate.

What is the SMILES notation for (2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?

The canonical SMILES for (2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate is CC(C)C(OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)c1ccccc1)c1ccccc1.

What is the InChIKey of (2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?

The InChIKey is DMJGWNANMMZGIM-QQEWOADOSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-21(2)28(24-15-9-6-10-16-24)37-30(36)34-31(4,19-25-20-32-27-18-12-11-17-26(25)27)29(35)33-22(3)23-13-7-5-8-14-23/h5-18,20-22,28,32H,19H2,1-4H3,(H,33,35)(H,34,36)/t22-,28?,31+/m0/s1.

What are the key properties of (2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?

(2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate has a molecular weight of 497.64 g/mol, XLogP of 6.47, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-1-phenylpropyl) N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 10577242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).