(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid

C24H32N4O5S — CID 165416296

About (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid

(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid (PubChem CID 165416296) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
• PubChem CID: 165416296
• Molecular Formula: C24H32N4O5S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.21
• IUPAC Name: (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
• SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)S)cc12
• InChI: InChI=1S/C24H32N4O5S/c1-24(2,3)12-18(22(31)27-17(23(32)34)10-13-8-9-25-20(13)29)28-21(30)16-11-14-15(26-16)6-5-7-19(14)33-4/h5-7,11,13,17-18,26H,8-10,12H2,1-4H3,(H,25,29)(H,27,31)(H,28,30)(H,32,34)/t13-,17-,18-/m0/s1
• InChIKey: JZBZQWSKCUDECO-KKXDTOCCSA-N
• XLogP: 2.18
• TPSA: 129.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid?

The IUPAC name of (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid (CID 165416296) is (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)S)cc12.

What is the InChIKey of (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid?

The InChIKey is JZBZQWSKCUDECO-KKXDTOCCSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-24(2,3)12-18(22(31)27-17(23(32)34)10-13-8-9-25-20(13)29)28-21(30)16-11-14-15(26-16)6-5-7-19(14)33-4/h5-7,11,13,17-18,26H,8-10,12H2,1-4H3,(H,25,29)(H,27,31)(H,28,30)(H,32,34)/t13-,17-,18-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid?

(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid has a molecular weight of 488.61 g/mol, XLogP of 2.18, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid is sourced from PubChem (CID 165416296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).