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

C45H57N3O9S — CID 24985391

IUPAC1-[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
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)NC3[C@@H](O)[C@H](OCc4ccccc4)C(O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O
InChIInChI=1S/C45H57N3O9S/c1-5-7-23-45(6-2)28-58(54,55)35-22-21-33(48(3)4)25-34(35)36(43(45)52)31-19-14-20-32(24-31)46-44(53)47-37-38(49)41(56-26-29-15-10-8-11-16-29)40(51)42(39(37)50)57-27-30-17-12-9-13-18-30/h8-22,24-25,36-43,49-52H,5-7,23,26-28H2,1-4H3,(H2,46,47,53)/t36-,37?,38-,39+,40?,41+,42-,43-,45-/m1/s1
InChIKeyGFWXEQJYSUIQNJ-XIRFZXKLSA-N
MW816.03 g/mol
LogP5.38
Rot. Bonds14

About 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

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 (PubChem CID 24985391) has the molecular formula C45H57N3O9S and a molecular weight of 816.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID24985391
Molecular FormulaC45H57N3O9S
Molecular Weight816.03 g/mol
Exact Mass815.38
IUPAC Name1-[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
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)NC3[C@@H](O)[C@H](OCc4ccccc4)C(O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O
InChIInChI=1S/C45H57N3O9S/c1-5-7-23-45(6-2)28-58(54,55)35-22-21-33(48(3)4)25-34(35)36(43(45)52)31-19-14-20-32(24-31)46-44(53)47-37-38(49)41(56-26-29-15-10-8-11-16-29)40(51)42(39(37)50)57-27-30-17-12-9-13-18-30/h8-22,24-25,36-43,49-52H,5-7,23,26-28H2,1-4H3,(H2,46,47,53)/t36-,37?,38-,39+,40?,41+,42-,43-,45-/m1/s1
InChIKeyGFWXEQJYSUIQNJ-XIRFZXKLSA-N
XLogP5.38
TPSA177.89 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.03
LogP ≤ 55.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl] hydrogen sulfate;ethanol
CID 175202603
[(2S,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-5-hydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
CID 167051966
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
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,3R,4R,6R)-5,5-difluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 59229586
N-[3-[3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 59912185
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
(3R,4S,5S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59953691
[(2R,3R,4S,5R,6R)-6-[[3-[(3R,4R,5R)-7-(dimethylamino)-3-ethyl-4-hydroxy-3-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
CID 89003759
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
1-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-2-ylmethyl)phenyl]-3-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]urea
CID 59890346
3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[3-(pyridin-1-ium-1-ylmethyl)phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 20586223
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)NC3[C@@H](O)[C@H](OCc4ccccc4)C(O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is GFWXEQJYSUIQNJ-XIRFZXKLSA-N. The full InChI is InChI=1S/C45H57N3O9S/c1-5-7-23-45(6-2)28-58(54,55)35-22-21-33(48(3)4)25-34(35)36(43(45)52)31-19-14-20-32(24-31)46-44(53)47-37-38(49)41(56-26-29-15-10-8-11-16-29)40(51)42(39(37)50)57-27-30-17-12-9-13-18-30/h8-22,24-25,36-43,49-52H,5-7,23,26-28H2,1-4H3,(H2,46,47,53)/t36-,37?,38-,39+,40?,41+,42-,43-,45-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 816.03 g/mol, XLogP of 5.38, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24985391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).