tert-butyl 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]piperidin-1-yl]acetate

C35H49ClN6O4 — CID 24880877

About tert-butyl 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]piperidin-1-yl]acetate

tert-butyl 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]piperidin-1-yl]acetate (PubChem CID 24880877) has the molecular formula C35H49ClN6O4 and a molecular weight of 653.27 g/mol. Its IUPAC name is tert-butyl 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]piperidin-1-yl]acetate
• PubChem CID: 24880877
• Molecular Formula: C35H49ClN6O4
• Molecular Weight: 653.27 g/mol
• Exact Mass: 652.35
• IUPAC Name: tert-butyl 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]piperidin-1-yl]acetate
• SMILES: Cc1ccc(N(CCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)C(=O)C2CCN(CC(=O)OC(C)(C)C)CC2)cc1Cl
• InChI: InChI=1S/C35H49ClN6O4/c1-23-8-9-29(16-30(23)36)42(33(44)26-10-14-39(15-11-26)21-31(43)46-35(4,5)6)13-7-12-40-17-27-19-41(20-28(27)18-40)34(45)32-24(2)37-22-38-25(32)3/h8-9,16,22,26-28H,7,10-15,17-21H2,1-6H3
• InChIKey: JYVUBIMTXHTWLB-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 99.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.27
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]piperidin-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]piperidin-1-yl]acetate (CID 24880877) is tert-butyl 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]piperidin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]piperidin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]piperidin-1-yl]acetate is Cc1ccc(N(CCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)C(=O)C2CCN(CC(=O)OC(C)(C)C)CC2)cc1Cl.

What is the InChIKey of tert-butyl 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]piperidin-1-yl]acetate?

The InChIKey is JYVUBIMTXHTWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49ClN6O4/c1-23-8-9-29(16-30(23)36)42(33(44)26-10-14-39(15-11-26)21-31(43)46-35(4,5)6)13-7-12-40-17-27-19-41(20-28(27)18-40)34(45)32-24(2)37-22-38-25(32)3/h8-9,16,22,26-28H,7,10-15,17-21H2,1-6H3.

What are the key properties of tert-butyl 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]piperidin-1-yl]acetate?

tert-butyl 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]piperidin-1-yl]acetate has a molecular weight of 653.27 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]piperidin-1-yl]acetate is sourced from PubChem (CID 24880877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).