(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-N-(4-methylphenyl)-5-oxohexanamide

C28H32N6O5 — CID 167000363

About (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-N-(4-methylphenyl)-5-oxohexanamide

(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-N-(4-methylphenyl)-5-oxohexanamide (PubChem CID 167000363) has the molecular formula C28H32N6O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-N-(4-methylphenyl)-5-oxohexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-N-(4-methylphenyl)-5-oxohexanamide
• PubChem CID: 167000363
• Molecular Formula: C28H32N6O5
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.24
• IUPAC Name: (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-N-(4-methylphenyl)-5-oxohexanamide
• SMILES: [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(C)=O)C(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C28H32N6O5/c1-17-7-9-20(10-8-17)32-27(38)24(12-11-21(36)14-29)34-28(39)25(33-26(37)16-30-18(2)35)13-19-15-31-23-6-4-3-5-22(19)23/h3-10,14-15,24-25,29,31H,11-13,16H2,1-2H3,(H,30,35)(H,32,38)(H,33,37)(H,34,39)/b29-14+/t24-,25-/m0/s1
• InChIKey: FPLPCLILRXJFLQ-CMWXAALISA-N
• XLogP: 1.76
• TPSA: 173.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-N-(4-methylphenyl)-5-oxohexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-N-(4-methylphenyl)-5-oxohexanamide (CID 167000363) is (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-N-(4-methylphenyl)-5-oxohexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-N-(4-methylphenyl)-5-oxohexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-N-(4-methylphenyl)-5-oxohexanamide is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(C)=O)C(=O)Nc1ccc(C)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-N-(4-methylphenyl)-5-oxohexanamide?

The InChIKey is FPLPCLILRXJFLQ-CMWXAALISA-N. The full InChI is InChI=1S/C28H32N6O5/c1-17-7-9-20(10-8-17)32-27(38)24(12-11-21(36)14-29)34-28(39)25(33-26(37)16-30-18(2)35)13-19-15-31-23-6-4-3-5-22(19)23/h3-10,14-15,24-25,29,31H,11-13,16H2,1-2H3,(H,30,35)(H,32,38)(H,33,37)(H,34,39)/b29-14+/t24-,25-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-N-(4-methylphenyl)-5-oxohexanamide?

(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-N-(4-methylphenyl)-5-oxohexanamide has a molecular weight of 532.60 g/mol, XLogP of 1.76, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-N-(4-methylphenyl)-5-oxohexanamide is sourced from PubChem (CID 167000363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).