N-[3-[(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide;N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide

C84H134N6O20S2 — CID 162117493

About N-[3-[(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide;N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide

N-[3-[(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide;N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide (PubChem CID 162117493) has the molecular formula C84H134N6O20S2 and a molecular weight of 1612.15 g/mol. Its IUPAC name is N-[3-[(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide;N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide.

Molecular Properties

• Compound Name: N-[3-[(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide;N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide
• PubChem CID: 162117493
• Molecular Formula: C84H134N6O20S2
• Molecular Weight: 1612.15 g/mol
• Exact Mass: 1610.91
• IUPAC Name: N-[3-[(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide;N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide
• SMILES: CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2cccc(NC(=O)CCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)[C@@H]1O.CCCC[C@@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2cccc(NC(=O)CCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)[C@@H]1O
• InChI: InChI=1S/C43H69N3O10S.C41H65N3O10S/c1-5-7-23-43(24-8-6-2)29-57(55,56)35-22-21-32(46(3)4)27-33(35)37(41(43)53)30-18-17-19-31(26-30)45-36(49)20-15-13-11-9-10-12-14-16-25-44-42(54)40(52)39(51)38(50)34(48)28-47;1-5-7-22-41(6-2)27-55(53,54)33-21-20-30(44(3)4)25-31(33)35(39(41)51)28-17-16-18-29(24-28)43-34(47)19-14-12-10-8-9-11-13-15-23-42-40(52)38(50)37(49)36(48)32(46)26-45/h17-19,21-22,26-27,34,37-41,47-48,50-53H,5-16,20,23-25,28-29H2,1-4H3,(H,44,54)(H,45,49);16-18,20-21,24-25,32,35-39,45-46,48-51H,5-15,19,22-23,26-27H2,1-4H3,(H,42,52)(H,43,47)/t34-,37+,38-,39+,40-,41+;32-,35+,36-,37+,38-,39+,41+/m11/s1
• InChIKey: ZGYPYDYINBSCJX-MIXDPDHTSA-N
• XLogP: 8.02
• TPSA: 433.92 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 48
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1612.15
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide;N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide?

The IUPAC name of N-[3-[(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide;N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide (CID 162117493) is N-[3-[(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide;N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide.

What is the SMILES notation for N-[3-[(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide;N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide?

The canonical SMILES for N-[3-[(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide;N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2cccc(NC(=O)CCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)[C@@H]1O.CCCC[C@@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@H](c2cccc(NC(=O)CCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)[C@@H]1O.

What is the InChIKey of N-[3-[(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide;N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide?

The InChIKey is ZGYPYDYINBSCJX-MIXDPDHTSA-N. The full InChI is InChI=1S/C43H69N3O10S.C41H65N3O10S/c1-5-7-23-43(24-8-6-2)29-57(55,56)35-22-21-32(46(3)4)27-33(35)37(41(43)53)30-18-17-19-31(26-30)45-36(49)20-15-13-11-9-10-12-14-16-25-44-42(54)40(52)39(51)38(50)34(48)28-47;1-5-7-22-41(6-2)27-55(53,54)33-21-20-30(44(3)4)25-31(33)35(39(41)51)28-17-16-18-29(24-28)43-34(47)19-14-12-10-8-9-11-13-15-23-42-40(52)38(50)37(49)36(48)32(46)26-45/h17-19,21-22,26-27,34,37-41,47-48,50-53H,5-16,20,23-25,28-29H2,1-4H3,(H,44,54)(H,45,49);16-18,20-21,24-25,32,35-39,45-46,48-51H,5-15,19,22-23,26-27H2,1-4H3,(H,42,52)(H,43,47)/t34-,37+,38-,39+,40-,41+;32-,35+,36-,37+,38-,39+,41+/m11/s1.

What are the key properties of N-[3-[(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide;N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide?

N-[3-[(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide;N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide has a molecular weight of 1612.15 g/mol, XLogP of 8.02, 48 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide;N-[3-[(4S,5S)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide is sourced from PubChem (CID 162117493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).