(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

C35H43N5O4S — CID 158559403

IUPAC(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
SMILESCC[C@H]1Cc2ccccc2S(=O)(=O)N(Cc2cc([C@H](OCc3cn(CC)nn3)C(C)(C)C(=O)Cc3cccnc3)ccc2C)C1
InChIInChI=1S/C35H43N5O4S/c1-6-26-17-28-12-8-9-13-32(28)45(42,43)40(21-26)22-30-19-29(15-14-25(30)3)34(44-24-31-23-39(7-2)38-37-31)35(4,5)33(41)18-27-11-10-16-36-20-27/h8-16,19-20,23,26,34H,6-7,17-18,21-22,24H2,1-5H3/t26-,34-/m0/s1
InChIKeyHQRQQMLDSWITRT-JKFCTSDTSA-N
MW629.83 g/mol
LogP5.87
Rot. Bonds12

About (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

(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 (PubChem CID 158559403) has the molecular formula C35H43N5O4S and a molecular weight of 629.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158559403
Molecular FormulaC35H43N5O4S
Molecular Weight629.83 g/mol
Exact Mass629.30
IUPAC Name(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
SMILESCC[C@H]1Cc2ccccc2S(=O)(=O)N(Cc2cc([C@H](OCc3cn(CC)nn3)C(C)(C)C(=O)Cc3cccnc3)ccc2C)C1
InChIInChI=1S/C35H43N5O4S/c1-6-26-17-28-12-8-9-13-32(28)45(42,43)40(21-26)22-30-19-29(15-14-25(30)3)34(44-24-31-23-39(7-2)38-37-31)35(4,5)33(41)18-27-11-10-16-36-20-27/h8-16,19-20,23,26,34H,6-7,17-18,21-22,24H2,1-5H3/t26-,34-/m0/s1
InChIKeyHQRQQMLDSWITRT-JKFCTSDTSA-N
XLogP5.87
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.83
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1Cc2ccccc2S(=O)(=O)N(Cc2cc([C@H](OCc3cn(CC)nn3)C(C)(C)C(=O)Cc3cccnc3)ccc2C)C1.
What is the InChIKey of (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?
The InChIKey is HQRQQMLDSWITRT-JKFCTSDTSA-N. The full InChI is InChI=1S/C35H43N5O4S/c1-6-26-17-28-12-8-9-13-32(28)45(42,43)40(21-26)22-30-19-29(15-14-25(30)3)34(44-24-31-23-39(7-2)38-37-31)35(4,5)33(41)18-27-11-10-16-36-20-27/h8-16,19-20,23,26,34H,6-7,17-18,21-22,24H2,1-5H3/t26-,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 629.83 g/mol, XLogP of 5.87, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158559403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).