[5-[2-[[3-(4-chlorophenyl)adamantane-1-carbonyl]amino]ethyl]-2-hydroxyphenyl] 2-amino-3-methylbutanoate

C30H37ClN2O4 — CID 46916886

IUPAC[5-[2-[[3-(4-chlorophenyl)adamantane-1-carbonyl]amino]ethyl]-2-hydroxyphenyl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)Oc1cc(CCNC(=O)C23CC4CC(C2)CC(c2ccc(Cl)cc2)(C4)C3)ccc1O
InChIInChI=1S/C30H37ClN2O4/c1-18(2)26(32)27(35)37-25-12-19(3-8-24(25)34)9-10-33-28(36)30-15-20-11-21(16-30)14-29(13-20,17-30)22-4-6-23(31)7-5-22/h3-8,12,18,20-21,26,34H,9-11,13-17,32H2,1-2H3,(H,33,36)
InChIKeyWASKKOYVZZODAU-UHFFFAOYSA-N
MW525.09 g/mol
LogP5.13
Rot. Bonds8

About [5-[2-[[3-(4-chlorophenyl)adamantane-1-carbonyl]amino]ethyl]-2-hydroxyphenyl] 2-amino-3-methylbutanoate

[5-[2-[[3-(4-chlorophenyl)adamantane-1-carbonyl]amino]ethyl]-2-hydroxyphenyl] 2-amino-3-methylbutanoate (PubChem CID 46916886) has the molecular formula C30H37ClN2O4 and a molecular weight of 525.09 g/mol. Its IUPAC name is [5-[2-[[3-(4-chlorophenyl)adamantane-1-carbonyl]amino]ethyl]-2-hydroxyphenyl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[5-[2-[[3-(4-chlorophenyl)adamantane-1-carbonyl]amino]ethyl]-2-hydroxyphenyl] 2-amino-3-methylbutanoate
PubChem CID46916886
Molecular FormulaC30H37ClN2O4
Molecular Weight525.09 g/mol
Exact Mass524.24
IUPAC Name[5-[2-[[3-(4-chlorophenyl)adamantane-1-carbonyl]amino]ethyl]-2-hydroxyphenyl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)Oc1cc(CCNC(=O)C23CC4CC(C2)CC(c2ccc(Cl)cc2)(C4)C3)ccc1O
InChIInChI=1S/C30H37ClN2O4/c1-18(2)26(32)27(35)37-25-12-19(3-8-24(25)34)9-10-33-28(36)30-15-20-11-21(16-30)14-29(13-20,17-30)22-4-6-23(31)7-5-22/h3-8,12,18,20-21,26,34H,9-11,13-17,32H2,1-2H3,(H,33,36)
InChIKeyWASKKOYVZZODAU-UHFFFAOYSA-N
XLogP5.13
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.09
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[[3-(4-chlorophenyl)adamantane-1-carbonyl]amino]ethyl]-2-hydroxyphenyl] 2-amino-3-methylbutanoate?
The IUPAC name of [5-[2-[[3-(4-chlorophenyl)adamantane-1-carbonyl]amino]ethyl]-2-hydroxyphenyl] 2-amino-3-methylbutanoate (CID 46916886) is [5-[2-[[3-(4-chlorophenyl)adamantane-1-carbonyl]amino]ethyl]-2-hydroxyphenyl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [5-[2-[[3-(4-chlorophenyl)adamantane-1-carbonyl]amino]ethyl]-2-hydroxyphenyl] 2-amino-3-methylbutanoate?
The canonical SMILES for [5-[2-[[3-(4-chlorophenyl)adamantane-1-carbonyl]amino]ethyl]-2-hydroxyphenyl] 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)Oc1cc(CCNC(=O)C23CC4CC(C2)CC(c2ccc(Cl)cc2)(C4)C3)ccc1O.
What is the InChIKey of [5-[2-[[3-(4-chlorophenyl)adamantane-1-carbonyl]amino]ethyl]-2-hydroxyphenyl] 2-amino-3-methylbutanoate?
The InChIKey is WASKKOYVZZODAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN2O4/c1-18(2)26(32)27(35)37-25-12-19(3-8-24(25)34)9-10-33-28(36)30-15-20-11-21(16-30)14-29(13-20,17-30)22-4-6-23(31)7-5-22/h3-8,12,18,20-21,26,34H,9-11,13-17,32H2,1-2H3,(H,33,36).
What are the key properties of [5-[2-[[3-(4-chlorophenyl)adamantane-1-carbonyl]amino]ethyl]-2-hydroxyphenyl] 2-amino-3-methylbutanoate?
[5-[2-[[3-(4-chlorophenyl)adamantane-1-carbonyl]amino]ethyl]-2-hydroxyphenyl] 2-amino-3-methylbutanoate has a molecular weight of 525.09 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[[3-(4-chlorophenyl)adamantane-1-carbonyl]amino]ethyl]-2-hydroxyphenyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 46916886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).