(3-chloro-4-methylphenyl) 1-[3-amino-1-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]cyclobutane-1-carboxylate

C29H35ClN4O4 — CID 90930436

About (3-chloro-4-methylphenyl) 1-[3-amino-1-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]cyclobutane-1-carboxylate

(3-chloro-4-methylphenyl) 1-[3-amino-1-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]cyclobutane-1-carboxylate (PubChem CID 90930436) has the molecular formula C29H35ClN4O4 and a molecular weight of 539.08 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl) 1-[3-amino-1-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: (3-chloro-4-methylphenyl) 1-[3-amino-1-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]cyclobutane-1-carboxylate
• PubChem CID: 90930436
• Molecular Formula: C29H35ClN4O4
• Molecular Weight: 539.08 g/mol
• Exact Mass: 538.23
• IUPAC Name: (3-chloro-4-methylphenyl) 1-[3-amino-1-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]cyclobutane-1-carboxylate
• SMILES: Cc1ccc(OC(=O)C2(C(CC(N)=O)N3CC4CN(C(=O)c5c(C)ccnc5C)CC4C3)CCC2)cc1Cl
• InChI: InChI=1S/C29H35ClN4O4/c1-17-5-6-22(11-23(17)30)38-28(37)29(8-4-9-29)24(12-25(31)35)33-13-20-15-34(16-21(20)14-33)27(36)26-18(2)7-10-32-19(26)3/h5-7,10-11,20-21,24H,4,8-9,12-16H2,1-3H3,(H2,31,35)
• InChIKey: TYDVFQZNPJVYDX-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 105.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.08
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl) 1-[3-amino-1-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]cyclobutane-1-carboxylate?

The IUPAC name of (3-chloro-4-methylphenyl) 1-[3-amino-1-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]cyclobutane-1-carboxylate (CID 90930436) is (3-chloro-4-methylphenyl) 1-[3-amino-1-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]cyclobutane-1-carboxylate.

What is the SMILES notation for (3-chloro-4-methylphenyl) 1-[3-amino-1-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]cyclobutane-1-carboxylate?

The canonical SMILES for (3-chloro-4-methylphenyl) 1-[3-amino-1-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]cyclobutane-1-carboxylate is Cc1ccc(OC(=O)C2(C(CC(N)=O)N3CC4CN(C(=O)c5c(C)ccnc5C)CC4C3)CCC2)cc1Cl.

What is the InChIKey of (3-chloro-4-methylphenyl) 1-[3-amino-1-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]cyclobutane-1-carboxylate?

The InChIKey is TYDVFQZNPJVYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O4/c1-17-5-6-22(11-23(17)30)38-28(37)29(8-4-9-29)24(12-25(31)35)33-13-20-15-34(16-21(20)14-33)27(36)26-18(2)7-10-32-19(26)3/h5-7,10-11,20-21,24H,4,8-9,12-16H2,1-3H3,(H2,31,35).

What are the key properties of (3-chloro-4-methylphenyl) 1-[3-amino-1-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]cyclobutane-1-carboxylate?

(3-chloro-4-methylphenyl) 1-[3-amino-1-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]cyclobutane-1-carboxylate has a molecular weight of 539.08 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-methylphenyl) 1-[3-amino-1-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 90930436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).