benzyl 6-[(4-benzyltriazol-1-yl)methyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C34H45N7O4 — CID 75985699

About benzyl 6-[(4-benzyltriazol-1-yl)methyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

benzyl 6-[(4-benzyltriazol-1-yl)methyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 75985699) has the molecular formula C34H45N7O4 and a molecular weight of 615.78 g/mol. Its IUPAC name is benzyl 6-[(4-benzyltriazol-1-yl)methyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-[(4-benzyltriazol-1-yl)methyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
• PubChem CID: 75985699
• Molecular Formula: C34H45N7O4
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.35
• IUPAC Name: benzyl 6-[(4-benzyltriazol-1-yl)methyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
• SMILES: CNC(C)C(=O)NC(C(=O)N1CCC2C1C(Cn1cc(Cc3ccccc3)nn1)CN2C(=O)OCc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C34H45N7O4/c1-23(35-5)31(42)36-30(34(2,3)4)32(43)40-17-16-28-29(40)26(20-41(28)33(44)45-22-25-14-10-7-11-15-25)19-39-21-27(37-38-39)18-24-12-8-6-9-13-24/h6-15,21,23,26,28-30,35H,16-20,22H2,1-5H3,(H,36,42)
• InChIKey: KNZLDDBVIPLBMM-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(4-benzyltriazol-1-yl)methyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

The IUPAC name of benzyl 6-[(4-benzyltriazol-1-yl)methyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 75985699) is benzyl 6-[(4-benzyltriazol-1-yl)methyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

What is the SMILES notation for benzyl 6-[(4-benzyltriazol-1-yl)methyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

The canonical SMILES for benzyl 6-[(4-benzyltriazol-1-yl)methyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is CNC(C)C(=O)NC(C(=O)N1CCC2C1C(Cn1cc(Cc3ccccc3)nn1)CN2C(=O)OCc1ccccc1)C(C)(C)C.

What is the InChIKey of benzyl 6-[(4-benzyltriazol-1-yl)methyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

The InChIKey is KNZLDDBVIPLBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O4/c1-23(35-5)31(42)36-30(34(2,3)4)32(43)40-17-16-28-29(40)26(20-41(28)33(44)45-22-25-14-10-7-11-15-25)19-39-21-27(37-38-39)18-24-12-8-6-9-13-24/h6-15,21,23,26,28-30,35H,16-20,22H2,1-5H3,(H,36,42).

What are the key properties of benzyl 6-[(4-benzyltriazol-1-yl)methyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

benzyl 6-[(4-benzyltriazol-1-yl)methyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 615.78 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[(4-benzyltriazol-1-yl)methyl]-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 75985699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).