N-[(4S,4aS,5S,6R,8aS)-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]-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzamide

C35H55N6O4S+3 — CID 11882699

About N-[(4S,4aS,5S,6R,8aS)-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]-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzamide

N-[(4S,4aS,5S,6R,8aS)-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]-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzamide (PubChem CID 11882699) has the molecular formula C35H55N6O4S+3 and a molecular weight of 655.93 g/mol. Its IUPAC name is N-[(4S,4aS,5S,6R,8aS)-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]-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(4S,4aS,5S,6R,8aS)-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]-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzamide
• PubChem CID: 11882699
• Molecular Formula: C35H55N6O4S+3
• Molecular Weight: 655.93 g/mol
• Exact Mass: 655.40
• IUPAC Name: N-[(4S,4aS,5S,6R,8aS)-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]-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzamide
• SMILES: C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4ccc(C[NH+]5CC[NH+](C)CC5)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O
• InChI: InChI=1S/C35H52N6O4S/c1-23(32(43)36-11-12-40-17-19-45-20-18-40)27-9-10-35(3)21-28-30(24(2)29(35)31(27)42)37-34(46-28)38-33(44)26-7-5-25(6-8-26)22-41-15-13-39(4)14-16-41/h5-8,23-24,27,29,31,42H,9-22H2,1-4H3,(H,36,43)(H,37,38,44)/p+3/t23-,24-,27+,29+,31-,35-/m0/s1
• InChIKey: XBUNPAUSTXWNJX-NXXSYOELSA-Q
• XLogP: -0.97
• TPSA: 113.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.93
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aS,5S,6R,8aS)-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]-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzamide?

The IUPAC name of N-[(4S,4aS,5S,6R,8aS)-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]-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzamide (CID 11882699) is N-[(4S,4aS,5S,6R,8aS)-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]-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzamide.

What is the SMILES notation for N-[(4S,4aS,5S,6R,8aS)-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]-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzamide?

The canonical SMILES for N-[(4S,4aS,5S,6R,8aS)-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]-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzamide is C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4ccc(C[NH+]5CC[NH+](C)CC5)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O.

What is the InChIKey of N-[(4S,4aS,5S,6R,8aS)-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]-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzamide?

The InChIKey is XBUNPAUSTXWNJX-NXXSYOELSA-Q. The full InChI is InChI=1S/C35H52N6O4S/c1-23(32(43)36-11-12-40-17-19-45-20-18-40)27-9-10-35(3)21-28-30(24(2)29(35)31(27)42)37-34(46-28)38-33(44)26-7-5-25(6-8-26)22-41-15-13-39(4)14-16-41/h5-8,23-24,27,29,31,42H,9-22H2,1-4H3,(H,36,43)(H,37,38,44)/p+3/t23-,24-,27+,29+,31-,35-/m0/s1.

What are the key properties of N-[(4S,4aS,5S,6R,8aS)-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]-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzamide?

N-[(4S,4aS,5S,6R,8aS)-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]-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzamide has a molecular weight of 655.93 g/mol, XLogP of -0.97, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,4aS,5S,6R,8aS)-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]-4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]benzamide is sourced from PubChem (CID 11882699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).