[(3S)-4-[(3S)-1-acetyl-2-oxopyrrolidin-3-yl]-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxobutyl] piperidine-1-carboxylate

C32H43N5O8 — CID 156882292

About [(3S)-4-[(3S)-1-acetyl-2-oxopyrrolidin-3-yl]-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxobutyl] piperidine-1-carboxylate

[(3S)-4-[(3S)-1-acetyl-2-oxopyrrolidin-3-yl]-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxobutyl] piperidine-1-carboxylate (PubChem CID 156882292) has the molecular formula C32H43N5O8 and a molecular weight of 625.72 g/mol. Its IUPAC name is [(3S)-4-[(3S)-1-acetyl-2-oxopyrrolidin-3-yl]-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxobutyl] piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3S)-4-[(3S)-1-acetyl-2-oxopyrrolidin-3-yl]-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxobutyl] piperidine-1-carboxylate
• PubChem CID: 156882292
• Molecular Formula: C32H43N5O8
• Molecular Weight: 625.72 g/mol
• Exact Mass: 625.31
• IUPAC Name: [(3S)-4-[(3S)-1-acetyl-2-oxopyrrolidin-3-yl]-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxobutyl] piperidine-1-carboxylate
• SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCN(C(C)=O)C3=O)C(=O)COC(=O)N3CCCCC3)cc12
• InChI: InChI=1S/C32H43N5O8/c1-19(2)15-25(35-30(41)26-17-22-23(33-26)9-8-10-28(22)44-4)29(40)34-24(16-21-11-14-37(20(3)38)31(21)42)27(39)18-45-32(43)36-12-6-5-7-13-36/h8-10,17,19,21,24-25,33H,5-7,11-16,18H2,1-4H3,(H,34,40)(H,35,41)/t21-,24-,25-/m0/s1
• InChIKey: QYDNTVWYMVPWAB-TUSQITKMSA-N
• XLogP: 2.78
• TPSA: 167.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.72
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[(3S)-1-acetyl-2-oxopyrrolidin-3-yl]-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxobutyl] piperidine-1-carboxylate?

The IUPAC name of [(3S)-4-[(3S)-1-acetyl-2-oxopyrrolidin-3-yl]-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxobutyl] piperidine-1-carboxylate (CID 156882292) is [(3S)-4-[(3S)-1-acetyl-2-oxopyrrolidin-3-yl]-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxobutyl] piperidine-1-carboxylate.

What is the SMILES notation for [(3S)-4-[(3S)-1-acetyl-2-oxopyrrolidin-3-yl]-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxobutyl] piperidine-1-carboxylate?

The canonical SMILES for [(3S)-4-[(3S)-1-acetyl-2-oxopyrrolidin-3-yl]-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxobutyl] piperidine-1-carboxylate is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCN(C(C)=O)C3=O)C(=O)COC(=O)N3CCCCC3)cc12.

What is the InChIKey of [(3S)-4-[(3S)-1-acetyl-2-oxopyrrolidin-3-yl]-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxobutyl] piperidine-1-carboxylate?

The InChIKey is QYDNTVWYMVPWAB-TUSQITKMSA-N. The full InChI is InChI=1S/C32H43N5O8/c1-19(2)15-25(35-30(41)26-17-22-23(33-26)9-8-10-28(22)44-4)29(40)34-24(16-21-11-14-37(20(3)38)31(21)42)27(39)18-45-32(43)36-12-6-5-7-13-36/h8-10,17,19,21,24-25,33H,5-7,11-16,18H2,1-4H3,(H,34,40)(H,35,41)/t21-,24-,25-/m0/s1.

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

[(3S)-4-[(3S)-1-acetyl-2-oxopyrrolidin-3-yl]-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxobutyl] piperidine-1-carboxylate has a molecular weight of 625.72 g/mol, XLogP of 2.78, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4-[(3S)-1-acetyl-2-oxopyrrolidin-3-yl]-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxobutyl] piperidine-1-carboxylate is sourced from PubChem (CID 156882292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).