methyl N-[5-tert-butyl-3-[[4-[3-[[3-ethyl-4-(ethylcarbamoyl)piperazin-1-yl]methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate

C40H50N6O6 — CID 10146808

About methyl N-[5-tert-butyl-3-[[4-[3-[[3-ethyl-4-(ethylcarbamoyl)piperazin-1-yl]methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate

methyl N-[5-tert-butyl-3-[[4-[3-[[3-ethyl-4-(ethylcarbamoyl)piperazin-1-yl]methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate (PubChem CID 10146808) has the molecular formula C40H50N6O6 and a molecular weight of 710.88 g/mol. Its IUPAC name is methyl N-[5-tert-butyl-3-[[4-[3-[[3-ethyl-4-(ethylcarbamoyl)piperazin-1-yl]methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-tert-butyl-3-[[4-[3-[[3-ethyl-4-(ethylcarbamoyl)piperazin-1-yl]methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate
• PubChem CID: 10146808
• Molecular Formula: C40H50N6O6
• Molecular Weight: 710.88 g/mol
• Exact Mass: 710.38
• IUPAC Name: methyl N-[5-tert-butyl-3-[[4-[3-[[3-ethyl-4-(ethylcarbamoyl)piperazin-1-yl]methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate
• SMILES: CCNC(=O)N1CCN(Cc2cccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NC(=O)OC)c4OC)c4ccccc34)c2)CC1CC
• InChI: InChI=1S/C40H50N6O6/c1-8-28-25-45(19-20-46(28)38(48)41-9-2)24-26-13-12-14-29(21-26)52-35-18-17-32(30-15-10-11-16-31(30)35)42-37(47)43-33-22-27(40(3,4)5)23-34(36(33)50-6)44-39(49)51-7/h10-18,21-23,28H,8-9,19-20,24-25H2,1-7H3,(H,41,48)(H,44,49)(H2,42,43,47)
• InChIKey: UGSHGGKYNPFRCA-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 133.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.88
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-tert-butyl-3-[[4-[3-[[3-ethyl-4-(ethylcarbamoyl)piperazin-1-yl]methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate?

The IUPAC name of methyl N-[5-tert-butyl-3-[[4-[3-[[3-ethyl-4-(ethylcarbamoyl)piperazin-1-yl]methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate (CID 10146808) is methyl N-[5-tert-butyl-3-[[4-[3-[[3-ethyl-4-(ethylcarbamoyl)piperazin-1-yl]methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate.

What is the SMILES notation for methyl N-[5-tert-butyl-3-[[4-[3-[[3-ethyl-4-(ethylcarbamoyl)piperazin-1-yl]methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate?

The canonical SMILES for methyl N-[5-tert-butyl-3-[[4-[3-[[3-ethyl-4-(ethylcarbamoyl)piperazin-1-yl]methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate is CCNC(=O)N1CCN(Cc2cccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NC(=O)OC)c4OC)c4ccccc34)c2)CC1CC.

What is the InChIKey of methyl N-[5-tert-butyl-3-[[4-[3-[[3-ethyl-4-(ethylcarbamoyl)piperazin-1-yl]methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate?

The InChIKey is UGSHGGKYNPFRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N6O6/c1-8-28-25-45(19-20-46(28)38(48)41-9-2)24-26-13-12-14-29(21-26)52-35-18-17-32(30-15-10-11-16-31(30)35)42-37(47)43-33-22-27(40(3,4)5)23-34(36(33)50-6)44-39(49)51-7/h10-18,21-23,28H,8-9,19-20,24-25H2,1-7H3,(H,41,48)(H,44,49)(H2,42,43,47).

What are the key properties of methyl N-[5-tert-butyl-3-[[4-[3-[[3-ethyl-4-(ethylcarbamoyl)piperazin-1-yl]methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate?

methyl N-[5-tert-butyl-3-[[4-[3-[[3-ethyl-4-(ethylcarbamoyl)piperazin-1-yl]methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate has a molecular weight of 710.88 g/mol, XLogP of 8.39, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-tert-butyl-3-[[4-[3-[[3-ethyl-4-(ethylcarbamoyl)piperazin-1-yl]methyl]phenoxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 10146808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).