(3R)-3-[1-[[1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid

C36H44N4O5 — CID 174331721

About (3R)-3-[1-[[1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid

(3R)-3-[1-[[1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid (PubChem CID 174331721) has the molecular formula C36H44N4O5 and a molecular weight of 612.77 g/mol. Its IUPAC name is (3R)-3-[1-[[1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[1-[[1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid
• PubChem CID: 174331721
• Molecular Formula: C36H44N4O5
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.33
• IUPAC Name: (3R)-3-[1-[[1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid
• SMILES: CC(N[C@@H](CC(=O)O)Cc1c[nH]c2ccccc12)N(C(=O)OC(C)(C)C)C(Cc1ccccc1)C(=O)N(C)Cc1ccccc1
• InChI: InChI=1S/C36H44N4O5/c1-25(38-29(22-33(41)42)21-28-23-37-31-19-13-12-18-30(28)31)40(35(44)45-36(2,3)4)32(20-26-14-8-6-9-15-26)34(43)39(5)24-27-16-10-7-11-17-27/h6-19,23,25,29,32,37-38H,20-22,24H2,1-5H3,(H,41,42)/t25?,29-,32?/m1/s1
• InChIKey: RCYHGZBWEUJGKG-KJUSFPLJSA-N
• XLogP: 6.00
• TPSA: 114.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-[[1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid?

The IUPAC name of (3R)-3-[1-[[1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid (CID 174331721) is (3R)-3-[1-[[1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid.

What is the SMILES notation for (3R)-3-[1-[[1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid?

The canonical SMILES for (3R)-3-[1-[[1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid is CC(N[C@@H](CC(=O)O)Cc1c[nH]c2ccccc12)N(C(=O)OC(C)(C)C)C(Cc1ccccc1)C(=O)N(C)Cc1ccccc1.

What is the InChIKey of (3R)-3-[1-[[1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid?

The InChIKey is RCYHGZBWEUJGKG-KJUSFPLJSA-N. The full InChI is InChI=1S/C36H44N4O5/c1-25(38-29(22-33(41)42)21-28-23-37-31-19-13-12-18-30(28)31)40(35(44)45-36(2,3)4)32(20-26-14-8-6-9-15-26)34(43)39(5)24-27-16-10-7-11-17-27/h6-19,23,25,29,32,37-38H,20-22,24H2,1-5H3,(H,41,42)/t25?,29-,32?/m1/s1.

What are the key properties of (3R)-3-[1-[[1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid?

(3R)-3-[1-[[1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid has a molecular weight of 612.77 g/mol, XLogP of 6.00, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[1-[[1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 174331721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).