CID 156740576

C33H49ClN2O4S3 — CID 156740576

IUPAC—
SMILESCC[C@@H](CN1CC(CCCc2cccc(Cl)c2)COc2ccc(C(N)=O)cc21)CC(O)(/C=C/C[C@H](C)CS)CCO.SS
InChIInChI=1S/C33H47ClN2O4S.H2S2/c1-3-25(19-33(39,15-16-37)14-6-7-24(2)23-41)20-36-21-27(10-4-8-26-9-5-11-29(34)17-26)22-40-31-13-12-28(32(35)38)18-30(31)36;1-2/h5-6,9,11-14,17-18,24-25,27,37,39,41H,3-4,7-8,10,15-16,19-23H2,1-2H3,(H2,35,38);1-2H/b14-6+;/t24-,25+,27?,33?;/m0./s1
InChIKeyHDKNROMSXCRWNY-SDAFHICMSA-N
MW669.42 g/mol
LogP7.08
Rot. Bonds16

About CID 156740576

CID 156740576 (PubChem CID 156740576) has the molecular formula C33H49ClN2O4S3 and a molecular weight of 669.42 g/mol.

Molecular Properties

Compound NameCID 156740576
PubChem CID156740576
Molecular FormulaC33H49ClN2O4S3
Molecular Weight669.42 g/mol
Exact Mass668.25
IUPAC Name—
SMILESCC[C@@H](CN1CC(CCCc2cccc(Cl)c2)COc2ccc(C(N)=O)cc21)CC(O)(/C=C/C[C@H](C)CS)CCO.SS
InChIInChI=1S/C33H47ClN2O4S.H2S2/c1-3-25(19-33(39,15-16-37)14-6-7-24(2)23-41)20-36-21-27(10-4-8-26-9-5-11-29(34)17-26)22-40-31-13-12-28(32(35)38)18-30(31)36;1-2/h5-6,9,11-14,17-18,24-25,27,37,39,41H,3-4,7-8,10,15-16,19-23H2,1-2H3,(H2,35,38);1-2H/b14-6+;/t24-,25+,27?,33?;/m0./s1
InChIKeyHDKNROMSXCRWNY-SDAFHICMSA-N
XLogP7.08
TPSA96.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.42
LogP ≤ 57.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-chlorophenyl)propyl]-5-[(E,3R,8S)-3-ethyl-8-methyl-4-oxo-9-sulfanylnon-5-enyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 156740585
3-[3-(3-chlorophenyl)propyl]-5-(2-ethylhex-5-enyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid
CID 163368915
(3R)-3-[3-(3-chlorophenyl)propyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 166920320
3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 156740719
3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(E,1S)-1-methoxy-6-sulfanylhex-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 153364309
3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2S)-2-[(E,2S,6S)-7-[[5-(methoxymethyl)-4-methylfuran-2-carbonyl]amino]sulfanyl-6-methylhept-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 153364088
3-(3,3-difluoro-3-phenylpropyl)-5-propyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid
CID 130382537
1-chloro-3-(3-methylpentyl)benzene
CID 57308391
6-(3-chlorophenyl)hexan-3-one
CID 64520537
sodium;(4S)-7-chloro-5'-[[(1R,2S)-2-[(E,5S)-5-methyl-6-sulfanylhex-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;[(2,2-difluorospiro[3.3]heptan-6-yl)amino]methanone;hydride;methanol
CID 153364449
[(3S,4R)-6-[5-carbamoyl-2-[4-(3-chlorophenyl)butoxy]-N-ethylanilino]-4-ethylhex-1-en-3-yl] acetate
CID 153364307
3-(4-chloro-2-propylphenyl)-5-[[2-[[5-(3-methoxyazetidin-1-yl)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 142532917

Frequently Asked Questions

What is the IUPAC name of CID 156740576?
The IUPAC name of CID 156740576 (CID 156740576) is not available.
What is the SMILES notation for CID 156740576?
The canonical SMILES for CID 156740576 is CC[C@@H](CN1CC(CCCc2cccc(Cl)c2)COc2ccc(C(N)=O)cc21)CC(O)(/C=C/C[C@H](C)CS)CCO.SS.
What is the InChIKey of CID 156740576?
The InChIKey is HDKNROMSXCRWNY-SDAFHICMSA-N. The full InChI is InChI=1S/C33H47ClN2O4S.H2S2/c1-3-25(19-33(39,15-16-37)14-6-7-24(2)23-41)20-36-21-27(10-4-8-26-9-5-11-29(34)17-26)22-40-31-13-12-28(32(35)38)18-30(31)36;1-2/h5-6,9,11-14,17-18,24-25,27,37,39,41H,3-4,7-8,10,15-16,19-23H2,1-2H3,(H2,35,38);1-2H/b14-6+;/t24-,25+,27?,33?;/m0./s1.
What are the key properties of CID 156740576?
CID 156740576 has a molecular weight of 669.42 g/mol, XLogP of 7.08, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156740576 is sourced from PubChem (CID 156740576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).