3-[[4-[(1R)-1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid

C34H44Cl2N4O4 — CID 53466945

IUPAC3-[[4-[(1R)-1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
SMILESCCCCN1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C34H44Cl2N4O4/c1-5-6-17-39-18-14-34(15-19-39)38-30(25-20-26(35)22-27(36)21-25)32(44)40(34)28(11-13-33(2,3)4)23-7-9-24(10-8-23)31(43)37-16-12-29(41)42/h7-10,20-22,28H,5-6,11-19H2,1-4H3,(H,37,43)(H,41,42)/t28-/m1/s1
InChIKeyPGZSNCZKZMZFPI-MUUNZHRXSA-N
MW643.66 g/mol
LogP6.99
Rot. Bonds12

About 3-[[4-[(1R)-1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid

3-[[4-[(1R)-1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (PubChem CID 53466945) has the molecular formula C34H44Cl2N4O4 and a molecular weight of 643.66 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1R)-1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
PubChem CID53466945
Molecular FormulaC34H44Cl2N4O4
Molecular Weight643.66 g/mol
Exact Mass642.27
IUPAC Name3-[[4-[(1R)-1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
SMILESCCCCN1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C34H44Cl2N4O4/c1-5-6-17-39-18-14-34(15-19-39)38-30(25-20-26(35)22-27(36)21-25)32(44)40(34)28(11-13-33(2,3)4)23-7-9-24(10-8-23)31(43)37-16-12-29(41)42/h7-10,20-22,28H,5-6,11-19H2,1-4H3,(H,37,43)(H,41,42)/t28-/m1/s1
InChIKeyPGZSNCZKZMZFPI-MUUNZHRXSA-N
XLogP6.99
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.66
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(1R)-1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1R)-1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (CID 53466945) is 3-[[4-[(1R)-1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1R)-1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1R)-1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid is CCCCN1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[(1R)-1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
The InChIKey is PGZSNCZKZMZFPI-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H44Cl2N4O4/c1-5-6-17-39-18-14-34(15-19-39)38-30(25-20-26(35)22-27(36)21-25)32(44)40(34)28(11-13-33(2,3)4)23-7-9-24(10-8-23)31(43)37-16-12-29(41)42/h7-10,20-22,28H,5-6,11-19H2,1-4H3,(H,37,43)(H,41,42)/t28-/m1/s1.
What are the key properties of 3-[[4-[(1R)-1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
3-[[4-[(1R)-1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid has a molecular weight of 643.66 g/mol, XLogP of 6.99, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1R)-1-[8-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 53466945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).