CID 58352864

C28H31Cl2N3O3 — CID 58352864

IUPAC—
SMILES[CH]CNC(=O)c1ccc([C@@H](C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=NC23CCOC(C(C)(C)C)C3)cc1
InChIInChI=1S/C28H31Cl2N3O3/c1-6-31-25(34)19-9-7-18(8-10-19)17(2)33-26(35)24(20-13-21(29)15-22(30)14-20)32-28(33)11-12-36-23(16-28)27(3,4)5/h1,7-10,13-15,17,23H,6,11-12,16H2,2-5H3,(H,31,34)/t17-,23?,28?/m1/s1
InChIKeyJZKRTMBVHUJYAB-BTZRHWHPSA-N
MW528.48 g/mol
LogP5.75
Rot. Bonds5

About CID 58352864

CID 58352864 (PubChem CID 58352864) has the molecular formula C28H31Cl2N3O3 and a molecular weight of 528.48 g/mol.

Molecular Properties

Compound NameCID 58352864
PubChem CID58352864
Molecular FormulaC28H31Cl2N3O3
Molecular Weight528.48 g/mol
Exact Mass527.17
IUPAC Name—
SMILES[CH]CNC(=O)c1ccc([C@@H](C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=NC23CCOC(C(C)(C)C)C3)cc1
InChIInChI=1S/C28H31Cl2N3O3/c1-6-31-25(34)19-9-7-18(8-10-19)17(2)33-26(35)24(20-13-21(29)15-22(30)14-20)32-28(33)11-12-36-23(16-28)27(3,4)5/h1,7-10,13-15,17,23H,6,11-12,16H2,2-5H3,(H,31,34)/t17-,23?,28?/m1/s1
InChIKeyJZKRTMBVHUJYAB-BTZRHWHPSA-N
XLogP5.75
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 143970645
3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-7-methyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58352845
4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid
CID 58352972
3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(trifluoromethyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58352976
sodium 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate
CID 58353482
3-[[3-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58353854
3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
CID 76730238
(3S)-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.4]non-1-en-4-yl]-3-methylbutyl]benzoyl]amino]butanoic acid
CID 70900203
4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide
CID 58352784
3-[[4-[(1R)-1-[4'-(3,5-dichlorophenyl)-5'-oxospiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,2'-imidazole]-1'-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid;methane
CID 158843334
4-[(R)-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 45381153
3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]hexyl]benzoyl]amino]propanoic acid
CID 76730276

Frequently Asked Questions

What is the IUPAC name of CID 58352864?
The IUPAC name of CID 58352864 (CID 58352864) is not available.
What is the SMILES notation for CID 58352864?
The canonical SMILES for CID 58352864 is [CH]CNC(=O)c1ccc([C@@H](C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=NC23CCOC(C(C)(C)C)C3)cc1.
What is the InChIKey of CID 58352864?
The InChIKey is JZKRTMBVHUJYAB-BTZRHWHPSA-N. The full InChI is InChI=1S/C28H31Cl2N3O3/c1-6-31-25(34)19-9-7-18(8-10-19)17(2)33-26(35)24(20-13-21(29)15-22(30)14-20)32-28(33)11-12-36-23(16-28)27(3,4)5/h1,7-10,13-15,17,23H,6,11-12,16H2,2-5H3,(H,31,34)/t17-,23?,28?/m1/s1.
What are the key properties of CID 58352864?
CID 58352864 has a molecular weight of 528.48 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58352864 is sourced from PubChem (CID 58352864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).