(3S)-3-[2-[(2S)-1-[benzoyl(methyl)amino]-3-phenylpropan-2-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid

C36H44N4O5 — CID 67683506

About (3S)-3-[2-[(2S)-1-[benzoyl(methyl)amino]-3-phenylpropan-2-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid

(3S)-3-[2-[(2S)-1-[benzoyl(methyl)amino]-3-phenylpropan-2-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid (PubChem CID 67683506) has the molecular formula C36H44N4O5 and a molecular weight of 612.77 g/mol. Its IUPAC name is (3S)-3-[2-[(2S)-1-[benzoyl(methyl)amino]-3-phenylpropan-2-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[2-[(2S)-1-[benzoyl(methyl)amino]-3-phenylpropan-2-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid
• PubChem CID: 67683506
• Molecular Formula: C36H44N4O5
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.33
• IUPAC Name: (3S)-3-[2-[(2S)-1-[benzoyl(methyl)amino]-3-phenylpropan-2-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid
• SMILES: CN(C[C@H](Cc1ccccc1)N(CCC(=O)OC(C)(C)C)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)C(=O)c1ccccc1
• InChI: InChI=1S/C36H44N4O5/c1-36(2,3)45-34(43)19-20-40(38-29(23-33(41)42)22-28-24-37-32-18-12-11-17-31(28)32)30(21-26-13-7-5-8-14-26)25-39(4)35(44)27-15-9-6-10-16-27/h5-18,24,29-30,37-38H,19-23,25H2,1-4H3,(H,41,42)/t29-,30-/m0/s1
• InChIKey: MVDCGBHWEIYZKG-KYJUHHDHSA-N
• XLogP: 5.48
• TPSA: 114.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(2S)-1-[benzoyl(methyl)amino]-3-phenylpropan-2-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid?

The IUPAC name of (3S)-3-[2-[(2S)-1-[benzoyl(methyl)amino]-3-phenylpropan-2-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid (CID 67683506) is (3S)-3-[2-[(2S)-1-[benzoyl(methyl)amino]-3-phenylpropan-2-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid.

What is the SMILES notation for (3S)-3-[2-[(2S)-1-[benzoyl(methyl)amino]-3-phenylpropan-2-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid?

The canonical SMILES for (3S)-3-[2-[(2S)-1-[benzoyl(methyl)amino]-3-phenylpropan-2-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid is CN(C[C@H](Cc1ccccc1)N(CCC(=O)OC(C)(C)C)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)C(=O)c1ccccc1.

What is the InChIKey of (3S)-3-[2-[(2S)-1-[benzoyl(methyl)amino]-3-phenylpropan-2-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid?

The InChIKey is MVDCGBHWEIYZKG-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H44N4O5/c1-36(2,3)45-34(43)19-20-40(38-29(23-33(41)42)22-28-24-37-32-18-12-11-17-31(28)32)30(21-26-13-7-5-8-14-26)25-39(4)35(44)27-15-9-6-10-16-27/h5-18,24,29-30,37-38H,19-23,25H2,1-4H3,(H,41,42)/t29-,30-/m0/s1.

What are the key properties of (3S)-3-[2-[(2S)-1-[benzoyl(methyl)amino]-3-phenylpropan-2-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid?

(3S)-3-[2-[(2S)-1-[benzoyl(methyl)amino]-3-phenylpropan-2-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid has a molecular weight of 612.77 g/mol, XLogP of 5.48, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[(2S)-1-[benzoyl(methyl)amino]-3-phenylpropan-2-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]hydrazinyl]-4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 67683506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).