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

C26H41N4O4S+ — CID 11866720

IUPACN-[(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
SMILESC[C@H](C(=O)NCC[NH+]1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H40N4O4S/c1-15(23(32)27-8-9-30-10-12-34-13-11-30)18-6-7-26(3)14-19-21(16(2)20(26)22(18)31)28-25(35-19)29-24(33)17-4-5-17/h15-18,20,22,31H,4-14H2,1-3H3,(H,27,32)(H,28,29,33)/p+1/t15-,16-,18-,20+,22-,26+/m0/s1
InChIKeyKCZMXHLZQDQVDW-FUBZITBFSA-O
MW505.71 g/mol
LogP1.21
Rot. Bonds7

About 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

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 (PubChem CID 11866720) has the molecular formula C26H41N4O4S+ and a molecular weight of 505.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID11866720
Molecular FormulaC26H41N4O4S+
Molecular Weight505.71 g/mol
Exact Mass505.28
IUPAC NameN-[(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
SMILESC[C@H](C(=O)NCC[NH+]1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H40N4O4S/c1-15(23(32)27-8-9-30-10-12-34-13-11-30)18-6-7-26(3)14-19-21(16(2)20(26)22(18)31)28-25(35-19)29-24(33)17-4-5-17/h15-18,20,22,31H,4-14H2,1-3H3,(H,27,32)(H,28,29,33)/p+1/t15-,16-,18-,20+,22-,26+/m0/s1
InChIKeyKCZMXHLZQDQVDW-FUBZITBFSA-O
XLogP1.21
TPSA104.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.71
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of 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?
The InChIKey is KCZMXHLZQDQVDW-FUBZITBFSA-O. The full InChI is InChI=1S/C26H40N4O4S/c1-15(23(32)27-8-9-30-10-12-34-13-11-30)18-6-7-26(3)14-19-21(16(2)20(26)22(18)31)28-25(35-19)29-24(33)17-4-5-17/h15-18,20,22,31H,4-14H2,1-3H3,(H,27,32)(H,28,29,33)/p+1/t15-,16-,18-,20+,22-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 505.71 g/mol, XLogP of 1.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11866720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).