(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

C33H41Cl2N3O4 — CID 70900203

IUPAC(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
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)C2
InChIInChI=1S/C33H41Cl2N3O4/c1-19(2)13-27(21-7-9-22(10-8-21)30(41)36-20(3)14-28(39)40)38-31(42)29(23-15-25(34)17-26(35)16-23)37-33(38)12-11-24(18-33)32(4,5)6/h7-10,15-17,19-20,24,27H,11-14,18H2,1-6H3,(H,36,41)(H,39,40)/t20-,24?,27?,33?/m0/s1
InChIKeyYOOROEJJNYPQQS-GHWJLDHVSA-N
MW614.61 g/mol
LogP7.55
Rot. Bonds9

About (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

(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 (PubChem CID 70900203) has the molecular formula C33H41Cl2N3O4 and a molecular weight of 614.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70900203
Molecular FormulaC33H41Cl2N3O4
Molecular Weight614.61 g/mol
Exact Mass613.25
IUPAC Name(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
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)C2
InChIInChI=1S/C33H41Cl2N3O4/c1-19(2)13-27(21-7-9-22(10-8-21)30(41)36-20(3)14-28(39)40)38-31(42)29(23-15-25(34)17-26(35)16-23)37-33(38)12-11-24(18-33)32(4,5)6/h7-10,15-17,19-20,24,27H,11-14,18H2,1-6H3,(H,36,41)(H,39,40)/t20-,24?,27?,33?/m0/s1
InChIKeyYOOROEJJNYPQQS-GHWJLDHVSA-N
XLogP7.55
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.61
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)C2.
What is the InChIKey of (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?
The InChIKey is YOOROEJJNYPQQS-GHWJLDHVSA-N. The full InChI is InChI=1S/C33H41Cl2N3O4/c1-19(2)13-27(21-7-9-22(10-8-21)30(41)36-20(3)14-28(39)40)38-31(42)29(23-15-25(34)17-26(35)16-23)37-33(38)12-11-24(18-33)32(4,5)6/h7-10,15-17,19-20,24,27H,11-14,18H2,1-6H3,(H,36,41)(H,39,40)/t20-,24?,27?,33?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 614.61 g/mol, XLogP of 7.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70900203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).