CID 162234544

C52H71BN5O19S5 — CID 162234544

IUPAC—
SMILESN#C[B]CNS.O=C(CCCOCCSSCCO)OCC1C2CCC#CCCC21.O=C(CCCOCCSSCCOC(=O)ON1C(=O)CCC1=O)OCC1C2CCC#CCCC21.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C23H31NO8S2.C18H28O4S2.C9H8N2O7.C2H4BN2S/c25-20-9-10-21(26)24(20)32-23(28)30-13-15-34-33-14-12-29-11-5-8-22(27)31-16-19-17-6-3-1-2-4-7-18(17)19;19-9-12-23-24-13-11-21-10-5-8-18(20)22-14-17-15-6-3-1-2-4-7-16(15)17;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;4-1-3-2-5-6/h17-19H,3-16H2;15-17,19H,3-14H2;1-4H2;5-6H,2H2
InChIKeyWRTZANWPRZAJMQ-UHFFFAOYSA-N
MW1241.30 g/mol
LogP5.34
Rot. Bonds30

About CID 162234544

CID 162234544 (PubChem CID 162234544) has the molecular formula C52H71BN5O19S5 and a molecular weight of 1241.30 g/mol.

Molecular Properties

Compound NameCID 162234544
PubChem CID162234544
Molecular FormulaC52H71BN5O19S5
Molecular Weight1241.30 g/mol
Exact Mass1240.34
IUPAC Name—
SMILESN#C[B]CNS.O=C(CCCOCCSSCCO)OCC1C2CCC#CCCC21.O=C(CCCOCCSSCCOC(=O)ON1C(=O)CCC1=O)OCC1C2CCC#CCCC21.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C23H31NO8S2.C18H28O4S2.C9H8N2O7.C2H4BN2S/c25-20-9-10-21(26)24(20)32-23(28)30-13-15-34-33-14-12-29-11-5-8-22(27)31-16-19-17-6-3-1-2-4-7-18(17)19;19-9-12-23-24-13-11-21-10-5-8-18(20)22-14-17-15-6-3-1-2-4-7-16(15)17;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;4-1-3-2-5-6/h17-19H,3-16H2;15-17,19H,3-14H2;1-4H2;5-6H,2H2
InChIKeyWRTZANWPRZAJMQ-UHFFFAOYSA-N
XLogP5.34
TPSA310.31 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.30
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze CID 162234544 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

[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-methylcarbamate;methane
CID 160607141
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 121242067
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate
CID 167151238
9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate
CID 166809617
sodium;benzoic acid;2-[4-[2-(2-benzoyloxyethyldisulfanyl)ethoxy]-4-oxobutoxy]ethyl-ethoxyphosphinic acid;2-[2-[4-(2-diethoxyphosphorylethoxy)butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-diethoxyphosphorylethoxy)ethanamine;2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyldisulfanyl]ethyl benzoate;ethane;2-[2-[4-[2-[ethoxy(fluoro)phosphoryl]ethoxy]butanoyloxy]ethyldisulfanyl]ethyl benzoate;2-(2-hydroxyethyldisulfanyl)ethanol;2-(2-hydroxyethyldisulfanyl)ethyl benzoate;methyl benzoate;hydroxide
CID 157369597
(2,5-dioxopyrrolidin-1-yl) 2-[2-(methanidylamino)ethyldisulfanyl]ethyl carbonate;meitnerium
CID 58371256
[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 129049237
2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate
CID 155646072
2-[2-(2,6-dioxopiperidin-1-yl)oxycarbonyloxyethoxy]ethyl dodecanoate
CID 143261786
(2,5-dioxopyrrolidin-1-yl) 2-(5-tritiopentyldisulfanyl)ethyl carbonate
CID 58371253
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl (2-hydroxy-5-oxopyrrolidin-1-yl) carbonate
CID 155350859
10-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-hydroxyethyl) decanedioate
CID 174881111

Frequently Asked Questions

What is the IUPAC name of CID 162234544?
The IUPAC name of CID 162234544 (CID 162234544) is not available.
What is the SMILES notation for CID 162234544?
The canonical SMILES for CID 162234544 is N#C[B]CNS.O=C(CCCOCCSSCCO)OCC1C2CCC#CCCC21.O=C(CCCOCCSSCCOC(=O)ON1C(=O)CCC1=O)OCC1C2CCC#CCCC21.O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.
What is the InChIKey of CID 162234544?
The InChIKey is WRTZANWPRZAJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO8S2.C18H28O4S2.C9H8N2O7.C2H4BN2S/c25-20-9-10-21(26)24(20)32-23(28)30-13-15-34-33-14-12-29-11-5-8-22(27)31-16-19-17-6-3-1-2-4-7-18(17)19;19-9-12-23-24-13-11-21-10-5-8-18(20)22-14-17-15-6-3-1-2-4-7-16(15)17;12-5-1-2-6(13)10(5)17-9(16)18-11-7(14)3-4-8(11)15;4-1-3-2-5-6/h17-19H,3-16H2;15-17,19H,3-14H2;1-4H2;5-6H,2H2.
What are the key properties of CID 162234544?
CID 162234544 has a molecular weight of 1241.30 g/mol, XLogP of 5.34, 30 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162234544 is sourced from PubChem (CID 162234544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).