N-[(1S)-3-[5-[2-[(1-acetylpyrrolidin-3-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide

C34H47N7O3 — CID 140518540

About N-[(1S)-3-[5-[2-[(1-acetylpyrrolidin-3-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide

N-[(1S)-3-[5-[2-[(1-acetylpyrrolidin-3-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide (PubChem CID 140518540) has the molecular formula C34H47N7O3 and a molecular weight of 601.80 g/mol. Its IUPAC name is N-[(1S)-3-[5-[2-[(1-acetylpyrrolidin-3-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[5-[2-[(1-acetylpyrrolidin-3-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
• PubChem CID: 140518540
• Molecular Formula: C34H47N7O3
• Molecular Weight: 601.80 g/mol
• Exact Mass: 601.37
• IUPAC Name: N-[(1S)-3-[5-[2-[(1-acetylpyrrolidin-3-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
• SMILES: CC(=O)N1CCC(Nc2nc(C)c(C(=O)N3CC4CN(CC[C@H](NC(=O)C5CCCC5)c5ccccc5)CC4C3)c(C)n2)C1
• InChI: InChI=1S/C34H47N7O3/c1-22-31(23(2)36-34(35-22)37-29-13-16-40(21-29)24(3)42)33(44)41-19-27-17-39(18-28(27)20-41)15-14-30(25-9-5-4-6-10-25)38-32(43)26-11-7-8-12-26/h4-6,9-10,26-30H,7-8,11-21H2,1-3H3,(H,38,43)(H,35,36,37)/t27?,28?,29?,30-/m0/s1
• InChIKey: LQNITQNILRMYJL-IYCLCUOYSA-N
• XLogP: 3.57
• TPSA: 110.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.80
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[5-[2-[(1-acetylpyrrolidin-3-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide?

The IUPAC name of N-[(1S)-3-[5-[2-[(1-acetylpyrrolidin-3-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide (CID 140518540) is N-[(1S)-3-[5-[2-[(1-acetylpyrrolidin-3-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide.

What is the SMILES notation for N-[(1S)-3-[5-[2-[(1-acetylpyrrolidin-3-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide?

The canonical SMILES for N-[(1S)-3-[5-[2-[(1-acetylpyrrolidin-3-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide is CC(=O)N1CCC(Nc2nc(C)c(C(=O)N3CC4CN(CC[C@H](NC(=O)C5CCCC5)c5ccccc5)CC4C3)c(C)n2)C1.

What is the InChIKey of N-[(1S)-3-[5-[2-[(1-acetylpyrrolidin-3-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide?

The InChIKey is LQNITQNILRMYJL-IYCLCUOYSA-N. The full InChI is InChI=1S/C34H47N7O3/c1-22-31(23(2)36-34(35-22)37-29-13-16-40(21-29)24(3)42)33(44)41-19-27-17-39(18-28(27)20-41)15-14-30(25-9-5-4-6-10-25)38-32(43)26-11-7-8-12-26/h4-6,9-10,26-30H,7-8,11-21H2,1-3H3,(H,38,43)(H,35,36,37)/t27?,28?,29?,30-/m0/s1.

What are the key properties of N-[(1S)-3-[5-[2-[(1-acetylpyrrolidin-3-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide?

N-[(1S)-3-[5-[2-[(1-acetylpyrrolidin-3-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide has a molecular weight of 601.80 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[5-[2-[(1-acetylpyrrolidin-3-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide is sourced from PubChem (CID 140518540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).