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

C31H37N5O5S — CID 54141469

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

(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide (PubChem CID 54141469) has the molecular formula C31H37N5O5S and a molecular weight of 591.73 g/mol. Its IUPAC name is (2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide
• PubChem CID: 54141469
• Molecular Formula: C31H37N5O5S
• Molecular Weight: 591.73 g/mol
• Exact Mass: 591.25
• IUPAC Name: (2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide
• SMILES: CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C31H37N5O5S/c1-18(2)15-24(28(38)34-25(27(37)32-3)16-19-17-33-23-12-7-6-9-20(19)23)35-29(39)26(42)13-8-14-36-30(40)21-10-4-5-11-22(21)31(36)41/h4-7,9-12,17-18,24-26,33,42H,8,13-16H2,1-3H3,(H,32,37)(H,34,38)(H,35,39)/t24-,25-,26?/m0/s1
• InChIKey: OBJZLKHKVMKAEA-NPGWBMRXSA-N
• XLogP: 2.85
• TPSA: 140.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.73
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	5
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-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide (CID 54141469) is (2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide.

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

The canonical SMILES for (2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide is CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCCN1C(=O)c2ccccc2C1=O.

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

The InChIKey is OBJZLKHKVMKAEA-NPGWBMRXSA-N. The full InChI is InChI=1S/C31H37N5O5S/c1-18(2)15-24(28(38)34-25(27(37)32-3)16-19-17-33-23-12-7-6-9-20(19)23)35-29(39)26(42)13-8-14-36-30(40)21-10-4-5-11-22(21)31(36)41/h4-7,9-12,17-18,24-26,33,42H,8,13-16H2,1-3H3,(H,32,37)(H,34,38)(H,35,39)/t24-,25-,26?/m0/s1.

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

(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide has a molecular weight of 591.73 g/mol, XLogP of 2.85, 13 rotatable bonds, 5 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-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 54141469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).