CID 70273085

C50H64BN6O6 — CID 70273085

IUPAC—
SMILESNCCCC(NC(=O)C1(C(=O)NCC(c2ccccc2)c2ccccc2)CCCC1)O[B]OC(CCCN)NC(=O)C1(C(=O)NCC(c2ccccc2)c2ccccc2)CCCC1
InChIInChI=1S/C50H64BN6O6/c52-33-17-27-43(56-47(60)49(29-13-14-30-49)45(58)54-35-41(37-19-5-1-6-20-37)38-21-7-2-8-22-38)62-51-63-44(28-18-34-53)57-48(61)50(31-15-16-32-50)46(59)55-36-42(39-23-9-3-10-24-39)40-25-11-4-12-26-40/h1-12,19-26,41-44H,13-18,27-36,52-53H2,(H,54,58)(H,55,59)(H,56,60)(H,57,61)
InChIKeySOIMBFSUFGKTSC-UHFFFAOYSA-N
MW855.91 g/mol
LogP5.93
Rot. Bonds24

About CID 70273085

CID 70273085 (PubChem CID 70273085) has the molecular formula C50H64BN6O6 and a molecular weight of 855.91 g/mol.

Molecular Properties

Compound NameCID 70273085
PubChem CID70273085
Molecular FormulaC50H64BN6O6
Molecular Weight855.91 g/mol
Exact Mass855.50
IUPAC Name—
SMILESNCCCC(NC(=O)C1(C(=O)NCC(c2ccccc2)c2ccccc2)CCCC1)O[B]OC(CCCN)NC(=O)C1(C(=O)NCC(c2ccccc2)c2ccccc2)CCCC1
InChIInChI=1S/C50H64BN6O6/c52-33-17-27-43(56-47(60)49(29-13-14-30-49)45(58)54-35-41(37-19-5-1-6-20-37)38-21-7-2-8-22-38)62-51-63-44(28-18-34-53)57-48(61)50(31-15-16-32-50)46(59)55-36-42(39-23-9-3-10-24-39)40-25-11-4-12-26-40/h1-12,19-26,41-44H,13-18,27-36,52-53H2,(H,54,58)(H,55,59)(H,56,60)(H,57,61)
InChIKeySOIMBFSUFGKTSC-UHFFFAOYSA-N
XLogP5.93
TPSA186.90 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.91
LogP ≤ 55.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R)-4-amino-1-[[1-(benzylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid
CID 54233865
1-N-(2-methylpropyl)-1-N'-(1-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108971193
1-amino-N-(2-methoxy-2-phenylethyl)cyclopentane-1-carboxamide;hydrochloride
CID 119278900
1-(aminomethyl)-N-(1-phenylethyl)cyclopentane-1-carboxamide
CID 55037856
1-(2-fluorophenyl)-N-(2-methoxy-2-phenylethyl)cyclopentane-1-carboxamide
CID 60543655
1-amino-N-(2-hydroxy-2-phenylethyl)cyclohexane-1-carboxamide
CID 43500059
[(1R)-4-(diaminomethylideneamino)-1-[[1-(1-phenylethylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid
CID 152750309
(4-amino-1-phenylbutyl)carbamic acid
CID 121416370
1-N,1-N'-bis[(R)-(1-hydroxycyclobutyl)-phenylmethyl]cyclopropane-1,1-dicarboxamide
CID 66923872
1-(aminomethyl)-N-(1-phenylethyl)cyclobutane-1-carboxamide
CID 80586699
1-amino-N-(2-morpholin-4-yl-2-phenylethyl)cyclohexane-1-carboxamide
CID 119853255
4-amino-N-[[1-(1-phenylethylamino)cyclopentyl]methyl]butanamide
CID 119884570

Frequently Asked Questions

What is the IUPAC name of CID 70273085?
The IUPAC name of CID 70273085 (CID 70273085) is not available.
What is the SMILES notation for CID 70273085?
The canonical SMILES for CID 70273085 is NCCCC(NC(=O)C1(C(=O)NCC(c2ccccc2)c2ccccc2)CCCC1)O[B]OC(CCCN)NC(=O)C1(C(=O)NCC(c2ccccc2)c2ccccc2)CCCC1.
What is the InChIKey of CID 70273085?
The InChIKey is SOIMBFSUFGKTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64BN6O6/c52-33-17-27-43(56-47(60)49(29-13-14-30-49)45(58)54-35-41(37-19-5-1-6-20-37)38-21-7-2-8-22-38)62-51-63-44(28-18-34-53)57-48(61)50(31-15-16-32-50)46(59)55-36-42(39-23-9-3-10-24-39)40-25-11-4-12-26-40/h1-12,19-26,41-44H,13-18,27-36,52-53H2,(H,54,58)(H,55,59)(H,56,60)(H,57,61).
What are the key properties of CID 70273085?
CID 70273085 has a molecular weight of 855.91 g/mol, XLogP of 5.93, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70273085 is sourced from PubChem (CID 70273085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).