CID 70900342

C27H36BN2O3S — CID 70900342

IUPAC—
SMILESC[B]c1ccc(C2NC3(CCC(C(C)(C)C)CC3)N(CCc3ccc(C(=O)OC)cc3)C2=O)s1
InChIInChI=1S/C27H36BN2O3S/c1-26(2,3)20-12-15-27(16-13-20)29-23(21-10-11-22(28-4)34-21)24(31)30(27)17-14-18-6-8-19(9-7-18)25(32)33-5/h6-11,20,23,29H,12-17H2,1-5H3
InChIKeyPTMPGLPBPYFMCS-UHFFFAOYSA-N
MW479.48 g/mol
LogP4.56
Rot. Bonds6

About CID 70900342

CID 70900342 (PubChem CID 70900342) has the molecular formula C27H36BN2O3S and a molecular weight of 479.48 g/mol.

Molecular Properties

Compound NameCID 70900342
PubChem CID70900342
Molecular FormulaC27H36BN2O3S
Molecular Weight479.48 g/mol
Exact Mass479.25
IUPAC Name—
SMILESC[B]c1ccc(C2NC3(CCC(C(C)(C)C)CC3)N(CCc3ccc(C(=O)OC)cc3)C2=O)s1
InChIInChI=1S/C27H36BN2O3S/c1-26(2,3)20-12-15-27(16-13-20)29-23(21-10-11-22(28-4)34-21)24(31)30(27)17-14-18-6-8-19(9-7-18)25(32)33-5/h6-11,20,23,29H,12-17H2,1-5H3
InChIKeyPTMPGLPBPYFMCS-UHFFFAOYSA-N
XLogP4.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid;methyl 4-[2-[8-tert-butyl-2-(5-cyclopropylthiophen-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate
CID 158996570
4-tert-butylcyclohexan-1-one;methyl 4-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]benzoate;methyl 4-[[(2S)-8-tert-butyl-3-oxo-2-(2-phenylethyl)-1,4-diazaspiro[4.5]decan-4-yl]methyl]benzoate
CID 161466500
4-tert-butylcyclohexan-1-one;methane;methyl 4-[[[(2S)-2-amino-4-phenylbutanoyl]amino]methyl]benzoate;methyl 4-[[(2S)-8-tert-butyl-3-oxo-2-(2-phenylethyl)-1,4-diazaspiro[4.5]decan-4-yl]methyl]benzoate
CID 158158413
methyl 4-[[8-tert-butyl-2-(3-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate
CID 70900496
methyl 4-[2-(1-ethylcyclopropyl)ethyl]benzoate
CID 134382420
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58353027
methyl 4-[2-(piperidine-4-carbonylamino)ethyl]benzoate
CID 119277519
methyl 4-[2-[[(2S)-7-oxoazepane-2-carbonyl]amino]ethyl]benzoate
CID 124626533
4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid
CID 58353576
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
CID 10658147
methyl 4-[2-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]benzoate
CID 91320640

Frequently Asked Questions

What is the IUPAC name of CID 70900342?
The IUPAC name of CID 70900342 (CID 70900342) is not available.
What is the SMILES notation for CID 70900342?
The canonical SMILES for CID 70900342 is C[B]c1ccc(C2NC3(CCC(C(C)(C)C)CC3)N(CCc3ccc(C(=O)OC)cc3)C2=O)s1.
What is the InChIKey of CID 70900342?
The InChIKey is PTMPGLPBPYFMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BN2O3S/c1-26(2,3)20-12-15-27(16-13-20)29-23(21-10-11-22(28-4)34-21)24(31)30(27)17-14-18-6-8-19(9-7-18)25(32)33-5/h6-11,20,23,29H,12-17H2,1-5H3.
What are the key properties of CID 70900342?
CID 70900342 has a molecular weight of 479.48 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70900342 is sourced from PubChem (CID 70900342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).