(4R,5R)-2-benzyl-3,3-dibutyl-7-(dimethylamino)-5-[3-(ethylamino)phenyl]-4,5-dihydro-1,2-benzothiazepin-4-ol

C34H47N3OS — CID 57141920

IUPAC(4R,5R)-2-benzyl-3,3-dibutyl-7-(dimethylamino)-5-[3-(ethylamino)phenyl]-4,5-dihydro-1,2-benzothiazepin-4-ol
SMILESCCCCC1(CCCC)[C@H](O)[C@H](c2cccc(NCC)c2)c2cc(N(C)C)ccc2SN1Cc1ccccc1
InChIInChI=1S/C34H47N3OS/c1-6-9-21-34(22-10-7-2)33(38)32(27-17-14-18-28(23-27)35-8-3)30-24-29(36(4)5)19-20-31(30)39-37(34)25-26-15-12-11-13-16-26/h11-20,23-24,32-33,35,38H,6-10,21-22,25H2,1-5H3/t32-,33-/m1/s1
InChIKeyLIDQNAQDWYNNNH-CZNDPXEESA-N
MW545.84 g/mol
LogP8.32
Rot. Bonds12

About (4R,5R)-2-benzyl-3,3-dibutyl-7-(dimethylamino)-5-[3-(ethylamino)phenyl]-4,5-dihydro-1,2-benzothiazepin-4-ol

(4R,5R)-2-benzyl-3,3-dibutyl-7-(dimethylamino)-5-[3-(ethylamino)phenyl]-4,5-dihydro-1,2-benzothiazepin-4-ol (PubChem CID 57141920) has the molecular formula C34H47N3OS and a molecular weight of 545.84 g/mol. Its IUPAC name is (4R,5R)-2-benzyl-3,3-dibutyl-7-(dimethylamino)-5-[3-(ethylamino)phenyl]-4,5-dihydro-1,2-benzothiazepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-2-benzyl-3,3-dibutyl-7-(dimethylamino)-5-[3-(ethylamino)phenyl]-4,5-dihydro-1,2-benzothiazepin-4-ol
PubChem CID57141920
Molecular FormulaC34H47N3OS
Molecular Weight545.84 g/mol
Exact Mass545.34
IUPAC Name(4R,5R)-2-benzyl-3,3-dibutyl-7-(dimethylamino)-5-[3-(ethylamino)phenyl]-4,5-dihydro-1,2-benzothiazepin-4-ol
SMILESCCCCC1(CCCC)[C@H](O)[C@H](c2cccc(NCC)c2)c2cc(N(C)C)ccc2SN1Cc1ccccc1
InChIInChI=1S/C34H47N3OS/c1-6-9-21-34(22-10-7-2)33(38)32(27-17-14-18-28(23-27)35-8-3)30-24-29(36(4)5)19-20-31(30)39-37(34)25-26-15-12-11-13-16-26/h11-20,23-24,32-33,35,38H,6-10,21-22,25H2,1-5H3/t32-,33-/m1/s1
InChIKeyLIDQNAQDWYNNNH-CZNDPXEESA-N
XLogP8.32
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.84
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-2-methyl-4,5-dihydro-1,2-benzothiazepin-5-yl]phenyl]acetamide
CID 139931609
(3S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-4,5-dihydro-2H-1-benzothiepin-4-ol;ethane
CID 143885350
(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1-benzothiepin-4-ol
CID 142004835
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-nitrophenyl)-4,5-dihydro-2H-1-benzothiepin-4-ol
CID 142006850
1-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-ethylthiourea
CID 58053085
2-[[2-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]acetyl]amino]acetic acid
CID 11541489
1-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-4,5-dihydro-2H-1-benzothiepin-5-yl]phenyl]-3-[(2R)-3-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]urea
CID 143885343
3-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]propane-1-sulfonic acid
CID 21333731
1-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[(2R,3S,5R,6S)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl]urea
CID 24985391
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-4,5-dihydro-2H-1,2-benzothiazepin-4-ol
CID 57302870
(1S,4R,5R)-3,3-dibutyl-7-(dimethylamino)-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-4-ol
CID 138708743
N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide
CID 144840214

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-benzyl-3,3-dibutyl-7-(dimethylamino)-5-[3-(ethylamino)phenyl]-4,5-dihydro-1,2-benzothiazepin-4-ol?
The IUPAC name of (4R,5R)-2-benzyl-3,3-dibutyl-7-(dimethylamino)-5-[3-(ethylamino)phenyl]-4,5-dihydro-1,2-benzothiazepin-4-ol (CID 57141920) is (4R,5R)-2-benzyl-3,3-dibutyl-7-(dimethylamino)-5-[3-(ethylamino)phenyl]-4,5-dihydro-1,2-benzothiazepin-4-ol.
What is the SMILES notation for (4R,5R)-2-benzyl-3,3-dibutyl-7-(dimethylamino)-5-[3-(ethylamino)phenyl]-4,5-dihydro-1,2-benzothiazepin-4-ol?
The canonical SMILES for (4R,5R)-2-benzyl-3,3-dibutyl-7-(dimethylamino)-5-[3-(ethylamino)phenyl]-4,5-dihydro-1,2-benzothiazepin-4-ol is CCCCC1(CCCC)[C@H](O)[C@H](c2cccc(NCC)c2)c2cc(N(C)C)ccc2SN1Cc1ccccc1.
What is the InChIKey of (4R,5R)-2-benzyl-3,3-dibutyl-7-(dimethylamino)-5-[3-(ethylamino)phenyl]-4,5-dihydro-1,2-benzothiazepin-4-ol?
The InChIKey is LIDQNAQDWYNNNH-CZNDPXEESA-N. The full InChI is InChI=1S/C34H47N3OS/c1-6-9-21-34(22-10-7-2)33(38)32(27-17-14-18-28(23-27)35-8-3)30-24-29(36(4)5)19-20-31(30)39-37(34)25-26-15-12-11-13-16-26/h11-20,23-24,32-33,35,38H,6-10,21-22,25H2,1-5H3/t32-,33-/m1/s1.
What are the key properties of (4R,5R)-2-benzyl-3,3-dibutyl-7-(dimethylamino)-5-[3-(ethylamino)phenyl]-4,5-dihydro-1,2-benzothiazepin-4-ol?
(4R,5R)-2-benzyl-3,3-dibutyl-7-(dimethylamino)-5-[3-(ethylamino)phenyl]-4,5-dihydro-1,2-benzothiazepin-4-ol has a molecular weight of 545.84 g/mol, XLogP of 8.32, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-benzyl-3,3-dibutyl-7-(dimethylamino)-5-[3-(ethylamino)phenyl]-4,5-dihydro-1,2-benzothiazepin-4-ol is sourced from PubChem (CID 57141920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).