cis-(7R,11R)-11-(2-aminoacetyl)-7,11-dimethyl-7-(3-oxobutyl)-1,5-dithiacyclododecan-8-one

C18H31NO3S2 — CID 148928019

IUPACcis-(7R,11R)-11-(2-aminoacetyl)-7,11-dimethyl-7-(3-oxobutyl)-1,5-dithiacyclododecan-8-one
SMILESCC(=O)CC[C@@]1(C)CSCCCSC[C@@](C)(C(=O)CN)CCC1=O
InChIInChI=1S/C18H31NO3S2/c1-14(20)5-7-17(2)12-23-9-4-10-24-13-18(3,16(22)11-19)8-6-15(17)21/h4-13,19H2,1-3H3/t17-,18-/m0/s1
InChIKeyPLJKDLACBRLOTJ-ROUUACIJSA-N
MW373.58 g/mol
LogP3.12
Rot. Bonds5

About cis-(7R,11R)-11-(2-aminoacetyl)-7,11-dimethyl-7-(3-oxobutyl)-1,5-dithiacyclododecan-8-one

cis-(7R,11R)-11-(2-aminoacetyl)-7,11-dimethyl-7-(3-oxobutyl)-1,5-dithiacyclododecan-8-one (PubChem CID 148928019) has the molecular formula C18H31NO3S2 and a molecular weight of 373.58 g/mol. Its IUPAC name is cis-(7R,11R)-11-(2-aminoacetyl)-7,11-dimethyl-7-(3-oxobutyl)-1,5-dithiacyclododecan-8-one.

Molecular Properties

Compound Namecis-(7R,11R)-11-(2-aminoacetyl)-7,11-dimethyl-7-(3-oxobutyl)-1,5-dithiacyclododecan-8-one
PubChem CID148928019
Molecular FormulaC18H31NO3S2
Molecular Weight373.58 g/mol
Exact Mass373.17
IUPAC Namecis-(7R,11R)-11-(2-aminoacetyl)-7,11-dimethyl-7-(3-oxobutyl)-1,5-dithiacyclododecan-8-one
SMILESCC(=O)CC[C@@]1(C)CSCCCSC[C@@](C)(C(=O)CN)CCC1=O
InChIInChI=1S/C18H31NO3S2/c1-14(20)5-7-17(2)12-23-9-4-10-24-13-18(3,16(22)11-19)8-6-15(17)21/h4-13,19H2,1-3H3/t17-,18-/m0/s1
InChIKeyPLJKDLACBRLOTJ-ROUUACIJSA-N
XLogP3.12
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.58
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cis-(7R,11R)-11-(2-aminoacetyl)-7,11-dimethyl-7-(3-oxobutyl)-1,5-dithiacyclododecan-8-one with MolForge

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

Launch Full Analysis

Related Compounds

(3Z,8R,12R)-12-(2-aminoacetyl)-8,12-dimethyl-8-(3-oxobutyl)-1,6-dithiacyclotridec-3-en-9-one
CID 148533327
(5R,9R)-9-(2-aminoacetyl)-5,9-dimethyl-5-(3-oxobutyl)-15,16-diazabicyclo[12.2.1]heptadeca-1(17),15-dien-6-one
CID 58488832
3-methyl-1,5,9-trithiacyclododecane-3-carboxylic acid
CID 86196503
4-(1-aminocyclopentyl)butan-2-one
CID 59453961
2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
CID 536789
(6S,10R)-10-(2-aminoacetyl)-6-ethyl-6,10-dimethyl-1,15,16-triazabicyclo[11.3.0]hexadeca-13,15-dien-7-one
CID 160626014
(6Z)-11-acetyl-2-ethyl-2,11-dimethylcyclotridec-6-en-1-one
CID 58571239
2-methyl-2-(4-oxopentyl)cyclohexane-1,3-dione
CID 18348313
2-methyl-2-(3-oxobutyl)oxolan-3-one
CID 130037810
1-(1,3,3-trimethyl-2-oxocyclohexyl)pentane-1,4-dione
CID 15433055
methyl 3-(1-methyl-2-oxocycloheptyl)propanoate
CID 14691914
2-amino-1-(1,4-dimethylcyclohexyl)ethanone
CID 70477833

Frequently Asked Questions

What is the IUPAC name of cis-(7R,11R)-11-(2-aminoacetyl)-7,11-dimethyl-7-(3-oxobutyl)-1,5-dithiacyclododecan-8-one?
The IUPAC name of cis-(7R,11R)-11-(2-aminoacetyl)-7,11-dimethyl-7-(3-oxobutyl)-1,5-dithiacyclododecan-8-one (CID 148928019) is cis-(7R,11R)-11-(2-aminoacetyl)-7,11-dimethyl-7-(3-oxobutyl)-1,5-dithiacyclododecan-8-one.
What is the SMILES notation for cis-(7R,11R)-11-(2-aminoacetyl)-7,11-dimethyl-7-(3-oxobutyl)-1,5-dithiacyclododecan-8-one?
The canonical SMILES for cis-(7R,11R)-11-(2-aminoacetyl)-7,11-dimethyl-7-(3-oxobutyl)-1,5-dithiacyclododecan-8-one is CC(=O)CC[C@@]1(C)CSCCCSC[C@@](C)(C(=O)CN)CCC1=O.
What is the InChIKey of cis-(7R,11R)-11-(2-aminoacetyl)-7,11-dimethyl-7-(3-oxobutyl)-1,5-dithiacyclododecan-8-one?
The InChIKey is PLJKDLACBRLOTJ-ROUUACIJSA-N. The full InChI is InChI=1S/C18H31NO3S2/c1-14(20)5-7-17(2)12-23-9-4-10-24-13-18(3,16(22)11-19)8-6-15(17)21/h4-13,19H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of cis-(7R,11R)-11-(2-aminoacetyl)-7,11-dimethyl-7-(3-oxobutyl)-1,5-dithiacyclododecan-8-one?
cis-(7R,11R)-11-(2-aminoacetyl)-7,11-dimethyl-7-(3-oxobutyl)-1,5-dithiacyclododecan-8-one has a molecular weight of 373.58 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(7R,11R)-11-(2-aminoacetyl)-7,11-dimethyl-7-(3-oxobutyl)-1,5-dithiacyclododecan-8-one is sourced from PubChem (CID 148928019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).