CID 159128312

C39H69BN3O12PS4 — CID 159128312

IUPAC—
SMILESC.C.C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)OCC.C=C[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)O.C=C[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)OCC.S.S=S.[B]P=S
InChIInChI=1S/2C13H21NO4.C11H17NO4.2CH4.BPS.S2.H2S/c2*1-6-9-8-13(9,10(15)17-7-2)14-11(16)18-12(3,4)5;1-5-7-6-11(7,8(13)14)12-9(15)16-10(2,3)4;;;1-2-3;1-2;/h2*6,9H,1,7-8H2,2-5H3,(H,14,16);5,7H,1,6H2,2-4H3,(H,12,15)(H,13,14);2*1H4;;;1H2/t2*9-,13-;7-,11-;;;;;/m100...../s1
InChIKeyXYXLWDHXAIWLMS-UOBKCMIZSA-N
MW942.04 g/mol
LogP7.44
Rot. Bonds11

About CID 159128312

CID 159128312 (PubChem CID 159128312) has the molecular formula C39H69BN3O12PS4 and a molecular weight of 942.04 g/mol.

Molecular Properties

Compound NameCID 159128312
PubChem CID159128312
Molecular FormulaC39H69BN3O12PS4
Molecular Weight942.04 g/mol
Exact Mass941.36
IUPAC Name—
SMILESC.C.C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)OCC.C=C[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)O.C=C[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)OCC.S.S=S.[B]P=S
InChIInChI=1S/2C13H21NO4.C11H17NO4.2CH4.BPS.S2.H2S/c2*1-6-9-8-13(9,10(15)17-7-2)14-11(16)18-12(3,4)5;1-5-7-6-11(7,8(13)14)12-9(15)16-10(2,3)4;;;1-2-3;1-2;/h2*6,9H,1,7-8H2,2-5H3,(H,14,16);5,7H,1,6H2,2-4H3,(H,12,15)(H,13,14);2*1H4;;;1H2/t2*9-,13-;7-,11-;;;;;/m100...../s1
InChIKeyXYXLWDHXAIWLMS-UOBKCMIZSA-N
XLogP7.44
TPSA204.89 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.04
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 159128312 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

ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843
tert-butyl N-[(1S,2R)-2-ethenyl-1-(1-ethoxyethenyl)cyclopropyl]carbamate;(1S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 157205452
trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10376443
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
tert-butyl N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamate;cyclopropanesulfonamide;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride
CID 157400306
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 91353422
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate
CID 59554078
trans-(1S,2R)-2-ethenyl-1-(2-methylpentan-2-yloxycarbonylamino)cyclopropane-1-carboxylic acid
CID 89387866
tert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate
CID 66871266
cis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11279924
methyl 2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 73231611
cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate
CID 87414825

Frequently Asked Questions

What is the IUPAC name of CID 159128312?
The IUPAC name of CID 159128312 (CID 159128312) is not available.
What is the SMILES notation for CID 159128312?
The canonical SMILES for CID 159128312 is C.C.C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)OCC.C=C[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)O.C=C[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)OCC.S.S=S.[B]P=S.
What is the InChIKey of CID 159128312?
The InChIKey is XYXLWDHXAIWLMS-UOBKCMIZSA-N. The full InChI is InChI=1S/2C13H21NO4.C11H17NO4.2CH4.BPS.S2.H2S/c2*1-6-9-8-13(9,10(15)17-7-2)14-11(16)18-12(3,4)5;1-5-7-6-11(7,8(13)14)12-9(15)16-10(2,3)4;;;1-2-3;1-2;/h2*6,9H,1,7-8H2,2-5H3,(H,14,16);5,7H,1,6H2,2-4H3,(H,12,15)(H,13,14);2*1H4;;;1H2/t2*9-,13-;7-,11-;;;;;/m100...../s1.
What are the key properties of CID 159128312?
CID 159128312 has a molecular weight of 942.04 g/mol, XLogP of 7.44, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159128312 is sourced from PubChem (CID 159128312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).