methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate

C34H32N4O8 — CID 11146575

About methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 11146575) has the molecular formula C34H32N4O8 and a molecular weight of 624.65 g/mol. Its IUPAC name is methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 11146575
• Molecular Formula: C34H32N4O8
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.22
• IUPAC Name: methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
• SMILES: COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(OC(C)=O)cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)c1
• InChI: InChI=1S/C34H32N4O8/c1-19(39)46-24-13-20(31(40)37-29(33(42)44-2)15-22-17-35-27-10-6-4-8-25(22)27)12-21(14-24)32(41)38-30(34(43)45-3)16-23-18-36-28-11-7-5-9-26(23)28/h4-14,17-18,29-30,35-36H,15-16H2,1-3H3,(H,37,40)(H,38,41)/t29-,30-/m0/s1
• InChIKey: XRDZHSONRXVCCR-KYJUHHDHSA-N
• XLogP: 3.60
• TPSA: 168.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?

The IUPAC name of methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 11146575) is methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(OC(C)=O)cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)c1.

What is the InChIKey of methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?

The InChIKey is XRDZHSONRXVCCR-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H32N4O8/c1-19(39)46-24-13-20(31(40)37-29(33(42)44-2)15-22-17-35-27-10-6-4-8-25(22)27)12-21(14-24)32(41)38-30(34(43)45-3)16-23-18-36-28-11-7-5-9-26(23)28/h4-14,17-18,29-30,35-36H,15-16H2,1-3H3,(H,37,40)(H,38,41)/t29-,30-/m0/s1.

What are the key properties of methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?

methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 624.65 g/mol, XLogP of 3.60, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 11146575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).