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

C23H30N4O6 — CID 156847051

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

(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid (PubChem CID 156847051) has the molecular formula C23H30N4O6 and a molecular weight of 458.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]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-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
• PubChem CID: 156847051
• Molecular Formula: C23H30N4O6
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.22
• IUPAC Name: (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
• SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)O)cc12
• InChI: InChI=1S/C23H30N4O6/c1-12(2)9-16(21(29)27-18(23(31)32)10-13-7-8-24-20(13)28)26-22(30)17-11-14-15(25-17)5-4-6-19(14)33-3/h4-6,11-13,16,18,25H,7-10H2,1-3H3,(H,24,28)(H,26,30)(H,27,29)(H,31,32)/t13-,16-,18-/m0/s1
• InChIKey: CDTOOSAHJDGWFT-OWQGQXMQSA-N
• XLogP: 1.42
• TPSA: 149.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	1.42
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-methylpentanoyl]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-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid (CID 156847051) is (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]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-methylpentanoyl]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-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid is COc1cccc2[nH]c(C(=O)N[C@@H](CC(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-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid?

The InChIKey is CDTOOSAHJDGWFT-OWQGQXMQSA-N. The full InChI is InChI=1S/C23H30N4O6/c1-12(2)9-16(21(29)27-18(23(31)32)10-13-7-8-24-20(13)28)26-22(30)17-11-14-15(25-17)5-4-6-19(14)33-3/h4-6,11-13,16,18,25H,7-10H2,1-3H3,(H,24,28)(H,26,30)(H,27,29)(H,31,32)/t13-,16-,18-/m0/s1.

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

(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid has a molecular weight of 458.52 g/mol, XLogP of 1.42, 10 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-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 156847051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).