benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate

C32H37N7O6 — CID 25003082

About benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate

benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate (PubChem CID 25003082) has the molecular formula C32H37N7O6 and a molecular weight of 615.69 g/mol. Its IUPAC name is benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate
• PubChem CID: 25003082
• Molecular Formula: C32H37N7O6
• Molecular Weight: 615.69 g/mol
• Exact Mass: 615.28
• IUPAC Name: benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CN(C(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)CC1COCc1ccccc1
• InChI: InChI=1S/C32H37N7O6/c1-32(2,3)45-31(42)36-25-15-38(14-24(25)19-43-17-22-10-6-4-7-11-22)26(40)16-39-21-35-27-28(33-20-34-29(27)39)37-30(41)44-18-23-12-8-5-9-13-23/h4-13,20-21,24-25H,14-19H2,1-3H3,(H,36,42)(H,33,34,37,41)
• InChIKey: SWCHCFTXLPTMOC-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 149.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.69
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate?

The IUPAC name of benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate (CID 25003082) is benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate.

What is the SMILES notation for benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate?

The canonical SMILES for benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate is CC(C)(C)OC(=O)NC1CN(C(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)CC1COCc1ccccc1.

What is the InChIKey of benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate?

The InChIKey is SWCHCFTXLPTMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O6/c1-32(2,3)45-31(42)36-25-15-38(14-24(25)19-43-17-22-10-6-4-7-11-22)26(40)16-39-21-35-27-28(33-20-34-29(27)39)37-30(41)44-18-23-12-8-5-9-13-23/h4-13,20-21,24-25H,14-19H2,1-3H3,(H,36,42)(H,33,34,37,41).

What are the key properties of benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate?

benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate has a molecular weight of 615.69 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate is sourced from PubChem (CID 25003082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).