CID 67565780

C24H35BN3O5 — CID 67565780

IUPAC—
SMILESCO[B]Nc1cccc(CC(NC(=O)OC(C)(C)C)[C@H](O)CNCc2cccc(OC)c2)c1
InChIInChI=1S/C24H35BN3O5/c1-24(2,3)33-23(30)27-21(14-17-8-6-10-19(12-17)28-25-32-5)22(29)16-26-15-18-9-7-11-20(13-18)31-4/h6-13,21-22,26,28-29H,14-16H2,1-5H3,(H,27,30)/t21?,22-/m1/s1
InChIKeyCDEHMQWMANRZHM-FOIFJWKZSA-N
MW456.37 g/mol
LogP2.87
Rot. Bonds12

About CID 67565780

CID 67565780 (PubChem CID 67565780) has the molecular formula C24H35BN3O5 and a molecular weight of 456.37 g/mol.

Molecular Properties

Compound NameCID 67565780
PubChem CID67565780
Molecular FormulaC24H35BN3O5
Molecular Weight456.37 g/mol
Exact Mass456.27
IUPAC Name—
SMILESCO[B]Nc1cccc(CC(NC(=O)OC(C)(C)C)[C@H](O)CNCc2cccc(OC)c2)c1
InChIInChI=1S/C24H35BN3O5/c1-24(2,3)33-23(30)27-21(14-17-8-6-10-19(12-17)28-25-32-5)22(29)16-26-15-18-9-7-11-20(13-18)31-4/h6-13,21-22,26,28-29H,14-16H2,1-5H3,(H,27,30)/t21?,22-/m1/s1
InChIKeyCDEHMQWMANRZHM-FOIFJWKZSA-N
XLogP2.87
TPSA101.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662289
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate
CID 69356868
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207
tert-butyl N-[3-hydroxy-1-phenyl-4-[[3-(2-trimethylsilylethynyl)phenyl]methylamino]butan-2-yl]carbamate
CID 68958578
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate
CID 91254054
3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
CID 57487240
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylsulfonylpropanamide;hydrochloride
CID 161311418
[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid
CID 68608164
tert-butyl N-[1-amino-3-(3-methoxyphenyl)propan-2-yl]carbamate
CID 84730445
tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659

Frequently Asked Questions

What is the IUPAC name of CID 67565780?
The IUPAC name of CID 67565780 (CID 67565780) is not available.
What is the SMILES notation for CID 67565780?
The canonical SMILES for CID 67565780 is CO[B]Nc1cccc(CC(NC(=O)OC(C)(C)C)[C@H](O)CNCc2cccc(OC)c2)c1.
What is the InChIKey of CID 67565780?
The InChIKey is CDEHMQWMANRZHM-FOIFJWKZSA-N. The full InChI is InChI=1S/C24H35BN3O5/c1-24(2,3)33-23(30)27-21(14-17-8-6-10-19(12-17)28-25-32-5)22(29)16-26-15-18-9-7-11-20(13-18)31-4/h6-13,21-22,26,28-29H,14-16H2,1-5H3,(H,27,30)/t21?,22-/m1/s1.
What are the key properties of CID 67565780?
CID 67565780 has a molecular weight of 456.37 g/mol, XLogP of 2.87, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67565780 is sourced from PubChem (CID 67565780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).