N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide

C45H41N7O7 — CID 122377010

About N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide

N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide (PubChem CID 122377010) has the molecular formula C45H41N7O7 and a molecular weight of 791.87 g/mol. Its IUPAC name is N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide
• PubChem CID: 122377010
• Molecular Formula: C45H41N7O7
• Molecular Weight: 791.87 g/mol
• Exact Mass: 791.31
• IUPAC Name: N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide
• SMILES: COc1ccc(C(OC[C@@H](CO)NC(=O)Cn2cnc3c(NC(=O)c4ccccc4)nc(NC(=O)c4ccccc4)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C45H41N7O7/c1-57-36-22-18-33(19-23-36)45(32-16-10-5-11-17-32,34-20-24-37(58-2)25-21-34)59-28-35(27-53)47-38(54)26-52-29-46-39-40(48-42(55)30-12-6-3-7-13-30)49-44(50-41(39)52)51-43(56)31-14-8-4-9-15-31/h3-25,29,35,53H,26-28H2,1-2H3,(H,47,54)(H2,48,49,50,51,55,56)/t35-/m1/s1
• InChIKey: ZKHNWQACHRLGMA-PGUFJCEWSA-N
• XLogP: 5.83
• TPSA: 178.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.87
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide?

The IUPAC name of N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide (CID 122377010) is N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide.

What is the SMILES notation for N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide?

The canonical SMILES for N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide is COc1ccc(C(OC[C@@H](CO)NC(=O)Cn2cnc3c(NC(=O)c4ccccc4)nc(NC(=O)c4ccccc4)nc32)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide?

The InChIKey is ZKHNWQACHRLGMA-PGUFJCEWSA-N. The full InChI is InChI=1S/C45H41N7O7/c1-57-36-22-18-33(19-23-36)45(32-16-10-5-11-17-32,34-20-24-37(58-2)25-21-34)59-28-35(27-53)47-38(54)26-52-29-46-39-40(48-42(55)30-12-6-3-7-13-30)49-44(50-41(39)52)51-43(56)31-14-8-4-9-15-31/h3-25,29,35,53H,26-28H2,1-2H3,(H,47,54)(H2,48,49,50,51,55,56)/t35-/m1/s1.

What are the key properties of N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide?

N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide has a molecular weight of 791.87 g/mol, XLogP of 5.83, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide is sourced from PubChem (CID 122377010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).