[1-[[3,3-dimethyl-1-[6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C38H46N6O8 — CID 160829344

About [1-[[3,3-dimethyl-1-[6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[1-[[3,3-dimethyl-1-[6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 160829344) has the molecular formula C38H46N6O8 and a molecular weight of 714.82 g/mol. Its IUPAC name is [1-[[3,3-dimethyl-1-[6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[[3,3-dimethyl-1-[6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 160829344
• Molecular Formula: C38H46N6O8
• Molecular Weight: 714.82 g/mol
• Exact Mass: 714.34
• IUPAC Name: [1-[[3,3-dimethyl-1-[6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• SMILES: CC(C(=O)NC(C(=O)N1CCC2C1C(C(=O)Nc1cccc3ccccc13)CN2C(=O)CNC(=O)OCc1ccccc1)C(C)(C)C)N(C)C(=O)O
• InChI: InChI=1S/C38H46N6O8/c1-23(42(5)37(50)51)33(46)41-32(38(2,3)4)35(48)43-19-18-29-31(43)27(34(47)40-28-17-11-15-25-14-9-10-16-26(25)28)21-44(29)30(45)20-39-36(49)52-22-24-12-7-6-8-13-24/h6-17,23,27,29,31-32H,18-22H2,1-5H3,(H,39,49)(H,40,47)(H,41,46)(H,50,51)
• InChIKey: SGPAYKVRFBNACF-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 177.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.82
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[[3,3-dimethyl-1-[6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The IUPAC name of [1-[[3,3-dimethyl-1-[6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 160829344) is [1-[[3,3-dimethyl-1-[6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [1-[[3,3-dimethyl-1-[6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The canonical SMILES for [1-[[3,3-dimethyl-1-[6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is CC(C(=O)NC(C(=O)N1CCC2C1C(C(=O)Nc1cccc3ccccc13)CN2C(=O)CNC(=O)OCc1ccccc1)C(C)(C)C)N(C)C(=O)O.

What is the InChIKey of [1-[[3,3-dimethyl-1-[6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

The InChIKey is SGPAYKVRFBNACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O8/c1-23(42(5)37(50)51)33(46)41-32(38(2,3)4)35(48)43-19-18-29-31(43)27(34(47)40-28-17-11-15-25-14-9-10-16-26(25)28)21-44(29)30(45)20-39-36(49)52-22-24-12-7-6-8-13-24/h6-17,23,27,29,31-32H,18-22H2,1-5H3,(H,39,49)(H,40,47)(H,41,46)(H,50,51).

What are the key properties of [1-[[3,3-dimethyl-1-[6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?

[1-[[3,3-dimethyl-1-[6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 714.82 g/mol, XLogP of 3.66, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3,3-dimethyl-1-[6-(naphthalen-1-ylcarbamoyl)-4-[2-(phenylmethoxycarbonylamino)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 160829344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).