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

C24H32N4O6 — CID 166744822

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

(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid (PubChem CID 166744822) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 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]propanoic 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]propanoic acid
• PubChem CID: 166744822
• Molecular Formula: C24H32N4O6
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.23
• IUPAC Name: (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic 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)O)cc12
• InChI: InChI=1S/C24H32N4O6/c1-24(2,3)12-18(22(31)27-17(23(32)33)10-13-8-9-25-20(13)29)28-21(30)16-11-14-15(26-16)6-5-7-19(14)34-4/h5-7,11,13,17-18,26H,8-10,12H2,1-4H3,(H,25,29)(H,27,31)(H,28,30)(H,32,33)/t13-,17-,18-/m0/s1
• InChIKey: PMJVASYKILGNBQ-KKXDTOCCSA-N
• XLogP: 1.81
• TPSA: 149.62 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	472.54
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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]propanoic 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]propanoic acid (CID 166744822) is (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic 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]propanoic 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]propanoic 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)O)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]propanoic acid?

The InChIKey is PMJVASYKILGNBQ-KKXDTOCCSA-N. The full InChI is InChI=1S/C24H32N4O6/c1-24(2,3)12-18(22(31)27-17(23(32)33)10-13-8-9-25-20(13)29)28-21(30)16-11-14-15(26-16)6-5-7-19(14)34-4/h5-7,11,13,17-18,26H,8-10,12H2,1-4H3,(H,25,29)(H,27,31)(H,28,30)(H,32,33)/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]propanoic acid?

(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid has a molecular weight of 472.54 g/mol, XLogP of 1.81, 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]propanoic acid is sourced from PubChem (CID 166744822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).