(3R)-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]benzoyl]amino]butanoic acid

C34H43Cl2N3O4 — CID 70900533

IUPAC(3R)-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]benzoyl]amino]butanoic acid
SMILESCC(C)CC(c1ccc(C(=O)N[C@H](C)CC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C34H43Cl2N3O4/c1-20(2)15-28(22-7-9-23(10-8-22)31(42)37-21(3)16-29(40)41)39-32(43)30(24-17-26(35)19-27(36)18-24)38-34(39)13-11-25(12-14-34)33(4,5)6/h7-10,17-21,25,28H,11-16H2,1-6H3,(H,37,42)(H,40,41)/t21-,25?,28?,34?/m1/s1
InChIKeyNAIBUWOBJSURKZ-OAOSTBFHSA-N
MW628.64 g/mol
LogP7.94
Rot. Bonds9

About (3R)-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]benzoyl]amino]butanoic acid

(3R)-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]benzoyl]amino]butanoic acid (PubChem CID 70900533) has the molecular formula C34H43Cl2N3O4 and a molecular weight of 628.64 g/mol. Its IUPAC name is (3R)-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]benzoyl]amino]butanoic acid
PubChem CID70900533
Molecular FormulaC34H43Cl2N3O4
Molecular Weight628.64 g/mol
Exact Mass627.26
IUPAC Name(3R)-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]benzoyl]amino]butanoic acid
SMILESCC(C)CC(c1ccc(C(=O)N[C@H](C)CC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C34H43Cl2N3O4/c1-20(2)15-28(22-7-9-23(10-8-22)31(42)37-21(3)16-29(40)41)39-32(43)30(24-17-26(35)19-27(36)18-24)38-34(39)13-11-25(12-14-34)33(4,5)6/h7-10,17-21,25,28H,11-16H2,1-6H3,(H,37,42)(H,40,41)/t21-,25?,28?,34?/m1/s1
InChIKeyNAIBUWOBJSURKZ-OAOSTBFHSA-N
XLogP7.94
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.64
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]benzoyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]benzoyl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]benzoyl]amino]butanoic acid (CID 70900533) is (3R)-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]benzoyl]amino]butanoic acid is CC(C)CC(c1ccc(C(=O)N[C@H](C)CC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of (3R)-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]benzoyl]amino]butanoic acid?
The InChIKey is NAIBUWOBJSURKZ-OAOSTBFHSA-N. The full InChI is InChI=1S/C34H43Cl2N3O4/c1-20(2)15-28(22-7-9-23(10-8-22)31(42)37-21(3)16-29(40)41)39-32(43)30(24-17-26(35)19-27(36)18-24)38-34(39)13-11-25(12-14-34)33(4,5)6/h7-10,17-21,25,28H,11-16H2,1-6H3,(H,37,42)(H,40,41)/t21-,25?,28?,34?/m1/s1.
What are the key properties of (3R)-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]benzoyl]amino]butanoic acid?
(3R)-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]benzoyl]amino]butanoic acid has a molecular weight of 628.64 g/mol, XLogP of 7.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 70900533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).