methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C23H30N4O5 — CID 158424341

About methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 158424341) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
• PubChem CID: 158424341
• Molecular Formula: C23H30N4O5
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.22
• IUPAC Name: methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
• SMILES: COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)c1nc2ccccc2[nH]1)CC(C)C
• InChI: InChI=1S/C23H30N4O5/c1-13(2)10-15(12-19(28)20-25-16-6-4-5-7-17(16)26-20)22(30)27-18(23(31)32-3)11-14-8-9-24-21(14)29/h4-7,13-15,18H,8-12H2,1-3H3,(H,24,29)(H,25,26)(H,27,30)/t14-,15+,18-/m0/s1
• InChIKey: VORNOBUYZVRLAH-DAYGRLMNSA-N
• XLogP: 1.98
• TPSA: 130.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 158424341) is methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)c1nc2ccccc2[nH]1)CC(C)C.

What is the InChIKey of methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

The InChIKey is VORNOBUYZVRLAH-DAYGRLMNSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-13(2)10-15(12-19(28)20-25-16-6-4-5-7-17(16)26-20)22(30)27-18(23(31)32-3)11-14-8-9-24-21(14)29/h4-7,13-15,18H,8-12H2,1-3H3,(H,24,29)(H,25,26)(H,27,30)/t14-,15+,18-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 442.52 g/mol, XLogP of 1.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 158424341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).