(2S)-2-[(4S,4aS,5S,6S,8aS)-2-(tert-butylsulfonylmethyl)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide

C27H45N3O5S2 — CID 11882630

IUPAC(2S)-2-[(4S,4aS,5S,6S,8aS)-2-(tert-butylsulfonylmethyl)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESC[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@@]2(C)Cc3sc(CS(=O)(=O)C(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C27H45N3O5S2/c1-17(25(32)28-9-10-30-11-13-35-14-12-30)19-7-8-27(6)15-20-23(18(2)22(27)24(19)31)29-21(36-20)16-37(33,34)26(3,4)5/h17-19,22,24,31H,7-16H2,1-6H3,(H,28,32)/t17-,18-,19-,22+,24-,27-/m0/s1
InChIKeyUBOTWRNUWMIITD-GSFMPAGWSA-N
MW555.81 g/mol
LogP2.99
Rot. Bonds7

About (2S)-2-[(4S,4aS,5S,6S,8aS)-2-(tert-butylsulfonylmethyl)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide

(2S)-2-[(4S,4aS,5S,6S,8aS)-2-(tert-butylsulfonylmethyl)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 11882630) has the molecular formula C27H45N3O5S2 and a molecular weight of 555.81 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,6S,8aS)-2-(tert-butylsulfonylmethyl)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4S,4aS,5S,6S,8aS)-2-(tert-butylsulfonylmethyl)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID11882630
Molecular FormulaC27H45N3O5S2
Molecular Weight555.81 g/mol
Exact Mass555.28
IUPAC Name(2S)-2-[(4S,4aS,5S,6S,8aS)-2-(tert-butylsulfonylmethyl)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESC[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@@]2(C)Cc3sc(CS(=O)(=O)C(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C27H45N3O5S2/c1-17(25(32)28-9-10-30-11-13-35-14-12-30)19-7-8-27(6)15-20-23(18(2)22(27)24(19)31)29-21(36-20)16-37(33,34)26(3,4)5/h17-19,22,24,31H,7-16H2,1-6H3,(H,28,32)/t17-,18-,19-,22+,24-,27-/m0/s1
InChIKeyUBOTWRNUWMIITD-GSFMPAGWSA-N
XLogP2.99
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.81
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(4S,4aS,5S,6S,8aS)-2-(tert-butylsulfonylmethyl)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide with MolForge

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Related Compounds

(2S)-2-[(4S,4aS,5S,6S,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 11882658
(2S)-2-[(4S,4aS,5S,6R,8aS)-2-[(4-fluorophenyl)methylsulfonylmethyl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 11882660
2-[5-hydroxy-4,8a-dimethyl-2-(methylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 5017928
(2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 23757053
(2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(pyridin-3-ylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 11866491
N-[5-hydroxy-4,8a-dimethyl-6-[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide
CID 3805363
2-(5-hydroxy-2,4,8a-trimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl)-1-morpholin-4-ylpropan-1-one
CID 3607170
(2S)-2-[(4R,4aS,5S,6R,8aR)-5-hydroxy-2-[(4-methoxyphenoxy)methyl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one
CID 162832268
(2S)-2-[(4R,4aS,5S,6S,8aR)-2-(benzylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one
CID 162813727
(2S)-2-[(4S,4aS,5S,6S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-1-morpholin-4-ylpropan-1-one
CID 11866618
N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-(2-morpholin-4-ium-4-ylethylamino)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]cyclopropanecarboxamide
CID 11866720
2-(7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 74578506

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,4aS,5S,6S,8aS)-2-(tert-butylsulfonylmethyl)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of (2S)-2-[(4S,4aS,5S,6S,8aS)-2-(tert-butylsulfonylmethyl)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide (CID 11882630) is (2S)-2-[(4S,4aS,5S,6S,8aS)-2-(tert-butylsulfonylmethyl)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for (2S)-2-[(4S,4aS,5S,6S,8aS)-2-(tert-butylsulfonylmethyl)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for (2S)-2-[(4S,4aS,5S,6S,8aS)-2-(tert-butylsulfonylmethyl)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide is C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@@]2(C)Cc3sc(CS(=O)(=O)C(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(4S,4aS,5S,6S,8aS)-2-(tert-butylsulfonylmethyl)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is UBOTWRNUWMIITD-GSFMPAGWSA-N. The full InChI is InChI=1S/C27H45N3O5S2/c1-17(25(32)28-9-10-30-11-13-35-14-12-30)19-7-8-27(6)15-20-23(18(2)22(27)24(19)31)29-21(36-20)16-37(33,34)26(3,4)5/h17-19,22,24,31H,7-16H2,1-6H3,(H,28,32)/t17-,18-,19-,22+,24-,27-/m0/s1.
What are the key properties of (2S)-2-[(4S,4aS,5S,6S,8aS)-2-(tert-butylsulfonylmethyl)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?
(2S)-2-[(4S,4aS,5S,6S,8aS)-2-(tert-butylsulfonylmethyl)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 555.81 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,4aS,5S,6S,8aS)-2-(tert-butylsulfonylmethyl)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 11882630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).