[(3S)-3-[(2S)-4-hydroxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]methyl hydrogen carbonate

C26H34N4O9 — CID 175374016

About [(3S)-3-[(2S)-4-hydroxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]methyl hydrogen carbonate

[(3S)-3-[(2S)-4-hydroxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]methyl hydrogen carbonate (PubChem CID 175374016) has the molecular formula C26H34N4O9 and a molecular weight of 546.58 g/mol. Its IUPAC name is [(3S)-3-[(2S)-4-hydroxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]methyl hydrogen carbonate.

Molecular Properties

• Compound Name: [(3S)-3-[(2S)-4-hydroxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]methyl hydrogen carbonate
• PubChem CID: 175374016
• Molecular Formula: C26H34N4O9
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.23
• IUPAC Name: [(3S)-3-[(2S)-4-hydroxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]methyl hydrogen carbonate
• SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCN(COC(=O)O)C3=O)C(=O)CO)cc12
• InChI: InChI=1S/C26H34N4O9/c1-14(2)9-19(29-24(34)20-11-16-17(27-20)5-4-6-22(16)38-3)23(33)28-18(21(32)12-31)10-15-7-8-30(25(15)35)13-39-26(36)37/h4-6,11,14-15,18-19,27,31H,7-10,12-13H2,1-3H3,(H,28,33)(H,29,34)(H,36,37)/t15-,18-,19-/m0/s1
• InChIKey: VPVNGAKWVBJVCX-SNRMKQJTSA-N
• XLogP: 1.26
• TPSA: 187.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2S)-4-hydroxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]methyl hydrogen carbonate?

The IUPAC name of [(3S)-3-[(2S)-4-hydroxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]methyl hydrogen carbonate (CID 175374016) is [(3S)-3-[(2S)-4-hydroxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]methyl hydrogen carbonate.

What is the SMILES notation for [(3S)-3-[(2S)-4-hydroxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]methyl hydrogen carbonate?

The canonical SMILES for [(3S)-3-[(2S)-4-hydroxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]methyl hydrogen carbonate is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCN(COC(=O)O)C3=O)C(=O)CO)cc12.

What is the InChIKey of [(3S)-3-[(2S)-4-hydroxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]methyl hydrogen carbonate?

The InChIKey is VPVNGAKWVBJVCX-SNRMKQJTSA-N. The full InChI is InChI=1S/C26H34N4O9/c1-14(2)9-19(29-24(34)20-11-16-17(27-20)5-4-6-22(16)38-3)23(33)28-18(21(32)12-31)10-15-7-8-30(25(15)35)13-39-26(36)37/h4-6,11,14-15,18-19,27,31H,7-10,12-13H2,1-3H3,(H,28,33)(H,29,34)(H,36,37)/t15-,18-,19-/m0/s1.

What are the key properties of [(3S)-3-[(2S)-4-hydroxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]methyl hydrogen carbonate?

[(3S)-3-[(2S)-4-hydroxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]methyl hydrogen carbonate has a molecular weight of 546.58 g/mol, XLogP of 1.26, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(2S)-4-hydroxy-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-oxobutyl]-2-oxopyrrolidin-1-yl]methyl hydrogen carbonate is sourced from PubChem (CID 175374016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).