N-[2,6-di(propan-2-yl)phenyl]-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C36H45N5O3 — CID 3361559

IUPACN-[2,6-di(propan-2-yl)phenyl]-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N1CCC2(CC1)C(=O)N(CC(=O)NC(C)c1ccccc1)CN2c1ccccc1
InChIInChI=1S/C36H45N5O3/c1-25(2)30-17-12-18-31(26(3)4)33(30)38-35(44)39-21-19-36(20-22-39)34(43)40(24-41(36)29-15-10-7-11-16-29)23-32(42)37-27(5)28-13-8-6-9-14-28/h6-18,25-27H,19-24H2,1-5H3,(H,37,42)(H,38,44)
InChIKeyZSLMIJPXCYLXAS-UHFFFAOYSA-N
MW595.79 g/mol
LogP6.48
Rot. Bonds8

About N-[2,6-di(propan-2-yl)phenyl]-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

N-[2,6-di(propan-2-yl)phenyl]-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 3361559) has the molecular formula C36H45N5O3 and a molecular weight of 595.79 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID3361559
Molecular FormulaC36H45N5O3
Molecular Weight595.79 g/mol
Exact Mass595.35
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N1CCC2(CC1)C(=O)N(CC(=O)NC(C)c1ccccc1)CN2c1ccccc1
InChIInChI=1S/C36H45N5O3/c1-25(2)30-17-12-18-31(26(3)4)33(30)38-35(44)39-21-19-36(20-22-39)34(43)40(24-41(36)29-15-10-7-11-16-29)23-32(42)37-27(5)28-13-8-6-9-14-28/h6-18,25-27H,19-24H2,1-5H3,(H,37,42)(H,38,44)
InChIKeyZSLMIJPXCYLXAS-UHFFFAOYSA-N
XLogP6.48
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.79
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3522833
N-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3940733
N-(4-methoxyphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3522831
N,N-dimethyl-4-oxo-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 93105367
N-cyclohexyl-4-oxo-3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 92953458
2-[8-(adamantane-1-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(1-phenylethyl)acetamide
CID 4009437
2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(1-phenylethyl)acetamide
CID 4038360
2-[4-oxo-1-phenyl-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 3547657
3-[2-(cyclopropylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-(4-propan-2-ylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3276961
N-[(2R)-butan-2-yl]-2-[8-(2-methylpropanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 7306751
2-[8-(3-methylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 4517571
3-[2-(butan-2-ylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 42766548

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 3361559) is N-[2,6-di(propan-2-yl)phenyl]-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is CC(C)c1cccc(C(C)C)c1NC(=O)N1CCC2(CC1)C(=O)N(CC(=O)NC(C)c1ccccc1)CN2c1ccccc1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is ZSLMIJPXCYLXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O3/c1-25(2)30-17-12-18-31(26(3)4)33(30)38-35(44)39-21-19-36(20-22-39)34(43)40(24-41(36)29-15-10-7-11-16-29)23-32(42)37-27(5)28-13-8-6-9-14-28/h6-18,25-27H,19-24H2,1-5H3,(H,37,42)(H,38,44).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
N-[2,6-di(propan-2-yl)phenyl]-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 595.79 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3361559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).