[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate

C27H48N6O5 — CID 67607618

About [1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate

[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate (PubChem CID 67607618) has the molecular formula C27H48N6O5 and a molecular weight of 536.72 g/mol. Its IUPAC name is [1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate.

Molecular Properties

• Compound Name: [1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate
• PubChem CID: 67607618
• Molecular Formula: C27H48N6O5
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.37
• IUPAC Name: [1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate
• SMILES: CNC(C)C(=O)NC(C(=O)N1CCC2C1C(OC(=O)NC1CCCCC1)CN2C(=O)NC(C)C)C(C)(C)C
• InChI: InChI=1S/C27H48N6O5/c1-16(2)29-25(36)33-15-20(38-26(37)30-18-11-9-8-10-12-18)21-19(33)13-14-32(21)24(35)22(27(4,5)6)31-23(34)17(3)28-7/h16-22,28H,8-15H2,1-7H3,(H,29,36)(H,30,37)(H,31,34)
• InChIKey: CDQGZFUXKQDROB-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 132.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate?

The IUPAC name of [1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate (CID 67607618) is [1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate.

What is the SMILES notation for [1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate?

The canonical SMILES for [1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate is CNC(C)C(=O)NC(C(=O)N1CCC2C1C(OC(=O)NC1CCCCC1)CN2C(=O)NC(C)C)C(C)(C)C.

What is the InChIKey of [1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate?

The InChIKey is CDQGZFUXKQDROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N6O5/c1-16(2)29-25(36)33-15-20(38-26(37)30-18-11-9-8-10-12-18)21-19(33)13-14-32(21)24(35)22(27(4,5)6)31-23(34)17(3)28-7/h16-22,28H,8-15H2,1-7H3,(H,29,36)(H,30,37)(H,31,34).

What are the key properties of [1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate?

[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate has a molecular weight of 536.72 g/mol, XLogP of 1.96, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-cyclohexylcarbamate is sourced from PubChem (CID 67607618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).