(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-methylpentanamide

C30H36N4O5S — CID 54162603

About (2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-methylpentanamide

(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-methylpentanamide (PubChem CID 54162603) has the molecular formula C30H36N4O5S and a molecular weight of 564.71 g/mol. Its IUPAC name is (2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-methylpentanamide
• PubChem CID: 54162603
• Molecular Formula: C30H36N4O5S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.24
• IUPAC Name: (2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-methylpentanamide
• SMILES: COc1ccc2c(CCNC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCN3C(=O)c4ccccc4C3=O)c[nH]c2c1
• InChI: InChI=1S/C30H36N4O5S/c1-18(2)15-25(27(35)31-13-12-19-17-32-24-16-20(39-3)10-11-21(19)24)33-28(36)26(40)9-6-14-34-29(37)22-7-4-5-8-23(22)30(34)38/h4-5,7-8,10-11,16-18,25-26,32,40H,6,9,12-15H2,1-3H3,(H,31,35)(H,33,36)/t25-,26?/m0/s1
• InChIKey: OPMAFIGXRSGGEY-PMCHYTPCSA-N
• XLogP: 3.74
• TPSA: 120.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-methylpentanamide (CID 54162603) is (2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-methylpentanamide is COc1ccc2c(CCNC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCN3C(=O)c4ccccc4C3=O)c[nH]c2c1.

What is the InChIKey of (2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-methylpentanamide?

The InChIKey is OPMAFIGXRSGGEY-PMCHYTPCSA-N. The full InChI is InChI=1S/C30H36N4O5S/c1-18(2)15-25(27(35)31-13-12-19-17-32-24-16-20(39-3)10-11-21(19)24)33-28(36)26(40)9-6-14-34-29(37)22-7-4-5-8-23(22)30(34)38/h4-5,7-8,10-11,16-18,25-26,32,40H,6,9,12-15H2,1-3H3,(H,31,35)(H,33,36)/t25-,26?/m0/s1.

What are the key properties of (2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-methylpentanamide?

(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-methylpentanamide has a molecular weight of 564.71 g/mol, XLogP of 3.74, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-methylpentanamide is sourced from PubChem (CID 54162603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).