benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C69H95N13O10 — CID 54029219

About benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 54029219) has the molecular formula C69H95N13O10 and a molecular weight of 1266.60 g/mol. Its IUPAC name is benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 54029219
• Molecular Formula: C69H95N13O10
• Molecular Weight: 1266.60 g/mol
• Exact Mass: 1265.73
• IUPAC Name: benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NCCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1cnc2c1c(=O)n(CCCCCCCCCCCNC(=O)C(Cc1c[nH]c3ccccc13)NC(=O)OCc1ccccc1)c(=O)n2C
• InChI: InChI=1S/C37H47N7O5.C32H48N6O5/c1-42-26-40-33-32(42)35(46)44(37(48)43(33)2)22-16-9-7-5-3-4-6-8-15-21-38-34(45)31(23-28-24-39-30-20-14-13-19-29(28)30)41-36(47)49-25-27-17-11-10-12-18-27;1-24(2)21-26(35-31(41)43-22-25-17-13-12-14-18-25)29(39)33-19-15-10-8-6-5-7-9-11-16-20-38-30(40)27-28(34-23-36(27)3)37(4)32(38)42/h10-14,17-20,24,26,31,39H,3-9,15-16,21-23,25H2,1-2H3,(H,38,45)(H,41,47);12-14,17-18,23-24,26H,5-11,15-16,19-22H2,1-4H3,(H,33,39)(H,35,41)
• InChIKey: LEJOEOSJRMEYGB-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 274.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1266.60
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 54029219) is benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NCCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.Cn1cnc2c1c(=O)n(CCCCCCCCCCCNC(=O)C(Cc1c[nH]c3ccccc13)NC(=O)OCc1ccccc1)c(=O)n2C.

What is the InChIKey of benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is LEJOEOSJRMEYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N7O5.C32H48N6O5/c1-42-26-40-33-32(42)35(46)44(37(48)43(33)2)22-16-9-7-5-3-4-6-8-15-21-38-34(45)31(23-28-24-39-30-20-14-13-19-29(28)30)41-36(47)49-25-27-17-11-10-12-18-27;1-24(2)21-26(35-31(41)43-22-25-17-13-12-14-18-25)29(39)33-19-15-10-8-6-5-7-9-11-16-20-38-30(40)27-28(34-23-36(27)3)37(4)32(38)42/h10-14,17-20,24,26,31,39H,3-9,15-16,21-23,25H2,1-2H3,(H,38,45)(H,41,47);12-14,17-18,23-24,26H,5-11,15-16,19-22H2,1-4H3,(H,33,39)(H,35,41).

What are the key properties of benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 1266.60 g/mol, XLogP of 9.48, 36 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate;benzyl N-[1-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 54029219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).