[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1,4-dimethylpyrazole-5-carboxylate

C30H38N6O7 — CID 156882266

About [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1,4-dimethylpyrazole-5-carboxylate

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1,4-dimethylpyrazole-5-carboxylate (PubChem CID 156882266) has the molecular formula C30H38N6O7 and a molecular weight of 594.67 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1,4-dimethylpyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1,4-dimethylpyrazole-5-carboxylate
• PubChem CID: 156882266
• Molecular Formula: C30H38N6O7
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.28
• IUPAC Name: [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1,4-dimethylpyrazole-5-carboxylate
• SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)c3c(C)cnn3C)cc12
• InChI: InChI=1S/C30H38N6O7/c1-16(2)11-22(35-29(40)23-13-19-20(33-23)7-6-8-25(19)42-5)28(39)34-21(12-18-9-10-31-27(18)38)24(37)15-43-30(41)26-17(3)14-32-36(26)4/h6-8,13-14,16,18,21-22,33H,9-12,15H2,1-5H3,(H,31,38)(H,34,39)(H,35,40)/t18-,21-,22-/m0/s1
• InChIKey: TZCOEZCZGQDKBN-NYVOZVTQSA-N
• XLogP: 1.80
• TPSA: 173.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1,4-dimethylpyrazole-5-carboxylate?

The IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1,4-dimethylpyrazole-5-carboxylate (CID 156882266) is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1,4-dimethylpyrazole-5-carboxylate.

What is the SMILES notation for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1,4-dimethylpyrazole-5-carboxylate?

The canonical SMILES for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1,4-dimethylpyrazole-5-carboxylate is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)c3c(C)cnn3C)cc12.

What is the InChIKey of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1,4-dimethylpyrazole-5-carboxylate?

The InChIKey is TZCOEZCZGQDKBN-NYVOZVTQSA-N. The full InChI is InChI=1S/C30H38N6O7/c1-16(2)11-22(35-29(40)23-13-19-20(33-23)7-6-8-25(19)42-5)28(39)34-21(12-18-9-10-31-27(18)38)24(37)15-43-30(41)26-17(3)14-32-36(26)4/h6-8,13-14,16,18,21-22,33H,9-12,15H2,1-5H3,(H,31,38)(H,34,39)(H,35,40)/t18-,21-,22-/m0/s1.

What are the key properties of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1,4-dimethylpyrazole-5-carboxylate?

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1,4-dimethylpyrazole-5-carboxylate has a molecular weight of 594.67 g/mol, XLogP of 1.80, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1,4-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 156882266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).