3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[(8-bromo-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-N-pyrimidin-5-ylpropanamide

C34H39BrN6O4S — CID 166852410

IUPAC3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[(8-bromo-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-N-pyrimidin-5-ylpropanamide
SMILESCCNc1ccc(C(c2ccc(C)c(CN3CCOc4ccc(Br)cc4S3(=O)=O)c2)C(C)(C)C(=O)Nc2cncnc2)c(C)c1N
InChIInChI=1S/C34H39BrN6O4S/c1-6-39-28-11-10-27(22(3)32(28)36)31(34(4,5)33(42)40-26-17-37-20-38-18-26)23-8-7-21(2)24(15-23)19-41-13-14-45-29-12-9-25(35)16-30(29)46(41,43)44/h7-12,15-18,20,31,39H,6,13-14,19,36H2,1-5H3,(H,40,42)
InChIKeyVIQQPUVNRXYGBH-UHFFFAOYSA-N
MW707.70 g/mol
LogP6.25
Rot. Bonds9

About 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[(8-bromo-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-N-pyrimidin-5-ylpropanamide

3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[(8-bromo-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-N-pyrimidin-5-ylpropanamide (PubChem CID 166852410) has the molecular formula C34H39BrN6O4S and a molecular weight of 707.70 g/mol. Its IUPAC name is 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[(8-bromo-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-N-pyrimidin-5-ylpropanamide.

Molecular Properties

Compound Name3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[(8-bromo-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-N-pyrimidin-5-ylpropanamide
PubChem CID166852410
Molecular FormulaC34H39BrN6O4S
Molecular Weight707.70 g/mol
Exact Mass706.19
IUPAC Name3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[(8-bromo-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-N-pyrimidin-5-ylpropanamide
SMILESCCNc1ccc(C(c2ccc(C)c(CN3CCOc4ccc(Br)cc4S3(=O)=O)c2)C(C)(C)C(=O)Nc2cncnc2)c(C)c1N
InChIInChI=1S/C34H39BrN6O4S/c1-6-39-28-11-10-27(22(3)32(28)36)31(34(4,5)33(42)40-26-17-37-20-38-18-26)23-8-7-21(2)24(15-23)19-41-13-14-45-29-12-9-25(35)16-30(29)46(41,43)44/h7-12,15-18,20,31,39H,6,13-14,19,36H2,1-5H3,(H,40,42)
InChIKeyVIQQPUVNRXYGBH-UHFFFAOYSA-N
XLogP6.25
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.70
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[(8-bromo-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-N-pyrimidin-5-ylpropanamide with MolForge

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Related Compounds

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyrimidin-5-ylpropanamide
CID 146220377
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 166852441
(3S)-3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-N-[2-(1,3-dihydroxypropan-2-ylamino)pyrimidin-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide
CID 166852423
(4S)-4-[3-[[(4R)-7-bromo-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-4-(1-ethyl-4-methylbenzotriazol-5-yl)-3,3-dimethyl-1-pyrimidin-5-ylbutan-2-one
CID 157087084
3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-chloro-3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid
CID 135142024
(3S)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide
CID 135124425
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;ethane
CID 145208841
N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]oxane-3-carboxamide;ethane
CID 142376517
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepin-7-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155364358
(3S)-N-(2-chloropyrimidin-5-yl)-3-(1-ethyl-3,4-dimethyl-2H-benzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide
CID 166852315
N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide
CID 166852350
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155364187

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[(8-bromo-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-N-pyrimidin-5-ylpropanamide?
The IUPAC name of 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[(8-bromo-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-N-pyrimidin-5-ylpropanamide (CID 166852410) is 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[(8-bromo-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-N-pyrimidin-5-ylpropanamide.
What is the SMILES notation for 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[(8-bromo-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-N-pyrimidin-5-ylpropanamide?
The canonical SMILES for 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[(8-bromo-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-N-pyrimidin-5-ylpropanamide is CCNc1ccc(C(c2ccc(C)c(CN3CCOc4ccc(Br)cc4S3(=O)=O)c2)C(C)(C)C(=O)Nc2cncnc2)c(C)c1N.
What is the InChIKey of 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[(8-bromo-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-N-pyrimidin-5-ylpropanamide?
The InChIKey is VIQQPUVNRXYGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39BrN6O4S/c1-6-39-28-11-10-27(22(3)32(28)36)31(34(4,5)33(42)40-26-17-37-20-38-18-26)23-8-7-21(2)24(15-23)19-41-13-14-45-29-12-9-25(35)16-30(29)46(41,43)44/h7-12,15-18,20,31,39H,6,13-14,19,36H2,1-5H3,(H,40,42).
What are the key properties of 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[(8-bromo-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-N-pyrimidin-5-ylpropanamide?
3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[(8-bromo-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-N-pyrimidin-5-ylpropanamide has a molecular weight of 707.70 g/mol, XLogP of 6.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[(8-bromo-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-N-pyrimidin-5-ylpropanamide is sourced from PubChem (CID 166852410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).