3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide

C34H44N6O4S — CID 146220335

IUPAC3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide
SMILESCCC1Cc2ccccc2S(O)(O)N(Cc2cc(C(OCc3cn(CC)nn3)C(C)(C)C(=O)Nc3cccnc3)ccc2C)C1
InChIInChI=1S/C34H44N6O4S/c1-6-25-17-26-11-8-9-13-31(26)45(42,43)40(20-25)21-28-18-27(15-14-24(28)3)32(44-23-30-22-39(7-2)38-37-30)34(4,5)33(41)36-29-12-10-16-35-19-29/h8-16,18-19,22,25,32,42-43H,6-7,17,20-21,23H2,1-5H3,(H,36,41)
InChIKeyURJDLIDKDPSFHQ-UHFFFAOYSA-N
MW632.83 g/mol
LogP7.03
Rot. Bonds11

About 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide

3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide (PubChem CID 146220335) has the molecular formula C34H44N6O4S and a molecular weight of 632.83 g/mol. Its IUPAC name is 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide
PubChem CID146220335
Molecular FormulaC34H44N6O4S
Molecular Weight632.83 g/mol
Exact Mass632.31
IUPAC Name3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide
SMILESCCC1Cc2ccccc2S(O)(O)N(Cc2cc(C(OCc3cn(CC)nn3)C(C)(C)C(=O)Nc3cccnc3)ccc2C)C1
InChIInChI=1S/C34H44N6O4S/c1-6-25-17-26-11-8-9-13-31(26)45(42,43)40(20-25)21-28-18-27(15-14-24(28)3)32(44-23-30-22-39(7-2)38-37-30)34(4,5)33(41)36-29-12-10-16-35-19-29/h8-16,18-19,22,25,32,42-43H,6-7,17,20-21,23H2,1-5H3,(H,36,41)
InChIKeyURJDLIDKDPSFHQ-UHFFFAOYSA-N
XLogP7.03
TPSA125.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.83
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-4-[(1-ethyltriazol-4-yl)methoxy]-3,3-dimethyl-1-pyridin-3-ylbutan-2-one
CID 158559403
(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
CID 135124291
3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
CID 146220403
3-[3-[(4,4-dimethyl-1,1-dioxo-3H-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]-N-pyridin-3-ylpropanamide
CID 146220448
3-[3-[[(4S)-4-ethyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide
CID 146220463
(3R)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)-N-pyridin-3-ylpentanamide
CID 135123820
(3R)-3-[3-[[(4S)-4-ethyl-9-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5,8,9-tetrahydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylpropanamide
CID 135142218
(1-ethyltriazol-4-yl)methyl 3-[3-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropaneperoxoate
CID 146220423
(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
tert-butyl 4-[[4-[[1-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-methoxy-2,2-dimethyl-3-oxopropoxy]methyl]triazol-1-yl]methyl]piperidine-1-carboxylate
CID 146423634
3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 146437772
(3R)-5-(1-ethyltriazol-4-yl)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]pentanoic acid
CID 166958807

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide?
The IUPAC name of 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide (CID 146220335) is 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide.
What is the SMILES notation for 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide?
The canonical SMILES for 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide is CCC1Cc2ccccc2S(O)(O)N(Cc2cc(C(OCc3cn(CC)nn3)C(C)(C)C(=O)Nc3cccnc3)ccc2C)C1.
What is the InChIKey of 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide?
The InChIKey is URJDLIDKDPSFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O4S/c1-6-25-17-26-11-8-9-13-31(26)45(42,43)40(20-25)21-28-18-27(15-14-24(28)3)32(44-23-30-22-39(7-2)38-37-30)34(4,5)33(41)36-29-12-10-16-35-19-29/h8-16,18-19,22,25,32,42-43H,6-7,17,20-21,23H2,1-5H3,(H,36,41).
What are the key properties of 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide?
3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide has a molecular weight of 632.83 g/mol, XLogP of 7.03, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-ethyl-1,1-dihydroxy-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 146220335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).