2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate

C35H48N2O5 — CID 18731365

IUPAC2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)c2ccc3c(NC(=O)OCC(C)C)cccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C35H48N2O5/c1-9-34(5,6)24-15-18-30(28(21-24)35(7,8)10-2)41-20-12-19-36-32(39)27-17-16-25-26(31(27)38)13-11-14-29(25)37-33(40)42-22-23(3)4/h11,13-18,21,23,38H,9-10,12,19-20,22H2,1-8H3,(H,36,39)(H,37,40)
InChIKeyCTVXKQSEDRWIQJ-UHFFFAOYSA-N
MW576.78 g/mol
LogP8.32
Rot. Bonds13

About 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate

2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate (PubChem CID 18731365) has the molecular formula C35H48N2O5 and a molecular weight of 576.78 g/mol. Its IUPAC name is 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate
PubChem CID18731365
Molecular FormulaC35H48N2O5
Molecular Weight576.78 g/mol
Exact Mass576.36
IUPAC Name2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)c2ccc3c(NC(=O)OCC(C)C)cccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C35H48N2O5/c1-9-34(5,6)24-15-18-30(28(21-24)35(7,8)10-2)41-20-12-19-36-32(39)27-17-16-25-26(31(27)38)13-11-14-29(25)37-33(40)42-22-23(3)4/h11,13-18,21,23,38H,9-10,12,19-20,22H2,1-8H3,(H,36,39)(H,37,40)
InChIKeyCTVXKQSEDRWIQJ-UHFFFAOYSA-N
XLogP8.32
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.78
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxy-8-(5-hydroxy-4-oxopentyl)sulfanylnaphthalen-1-yl]carbamate
CID 58884232
2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid
CID 70579414
4-[(4-acetamidophenyl)sulfonylamino]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide
CID 12525040
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide
CID 14028667
4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide
CID 20528643
3-[[5-hydroxy-6-[4-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]naphthalen-1-yl]amino]prop-2-ynoic acid
CID 22085882
2-methylpropyl N-[5-hydroxy-6-(methylcarbamoyl)naphthalen-1-yl]carbamate
CID 20778426
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide
CID 91696288
[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate
CID 21412885
1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
CID 22952679
N-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-yl]-1-hydroxynaphthalene-2-carboxamide
CID 70568421
(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 7297103

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate (CID 18731365) is 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate is CCC(C)(C)c1ccc(OCCCNC(=O)c2ccc3c(NC(=O)OCC(C)C)cccc3c2O)c(C(C)(C)CC)c1.
What is the InChIKey of 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate?
The InChIKey is CTVXKQSEDRWIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O5/c1-9-34(5,6)24-15-18-30(28(21-24)35(7,8)10-2)41-20-12-19-36-32(39)27-17-16-25-26(31(27)38)13-11-14-29(25)37-33(40)42-22-23(3)4/h11,13-18,21,23,38H,9-10,12,19-20,22H2,1-8H3,(H,36,39)(H,37,40).
What are the key properties of 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate?
2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate has a molecular weight of 576.78 g/mol, XLogP of 8.32, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate is sourced from PubChem (CID 18731365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).