N-[(4R,4aS,5S,6S,8aR)-6-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide

C26H40N4O3S — CID 163070989

IUPACN-[(4R,4aS,5S,6S,8aR)-6-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
SMILESC[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H40N4O3S/c1-15(23(33)30(7)12-8-11-27)17-9-10-26(6)13-18-21(16(2)20(26)22(17)32)29-24(34-18)28-19(31)14-25(3,4)5/h15-17,20,22,32H,8-10,12-14H2,1-7H3,(H,28,29,31)/t15-,16+,17-,20+,22-,26+/m0/s1
InChIKeyPYOFJTDJOUVYQV-IABVBELYSA-N
MW488.70 g/mol
LogP4.58
Rot. Bonds6

About N-[(4R,4aS,5S,6S,8aR)-6-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide

N-[(4R,4aS,5S,6S,8aR)-6-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide (PubChem CID 163070989) has the molecular formula C26H40N4O3S and a molecular weight of 488.70 g/mol. Its IUPAC name is N-[(4R,4aS,5S,6S,8aR)-6-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(4R,4aS,5S,6S,8aR)-6-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
PubChem CID163070989
Molecular FormulaC26H40N4O3S
Molecular Weight488.70 g/mol
Exact Mass488.28
IUPAC NameN-[(4R,4aS,5S,6S,8aR)-6-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
SMILESC[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H40N4O3S/c1-15(23(33)30(7)12-8-11-27)17-9-10-26(6)13-18-21(16(2)20(26)22(17)32)29-24(34-18)28-19(31)14-25(3,4)5/h15-17,20,22,32H,8-10,12-14H2,1-7H3,(H,28,29,31)/t15-,16+,17-,20+,22-,26+/m0/s1
InChIKeyPYOFJTDJOUVYQV-IABVBELYSA-N
XLogP4.58
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.70
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4R,4aS,5S,6S,8aR)-6-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,5S,6S,8aR)-6-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(4R,4aS,5S,6S,8aR)-6-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide (CID 163070989) is N-[(4R,4aS,5S,6S,8aR)-6-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(4R,4aS,5S,6S,8aR)-6-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(4R,4aS,5S,6S,8aR)-6-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide is C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of N-[(4R,4aS,5S,6S,8aR)-6-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide?
The InChIKey is PYOFJTDJOUVYQV-IABVBELYSA-N. The full InChI is InChI=1S/C26H40N4O3S/c1-15(23(33)30(7)12-8-11-27)17-9-10-26(6)13-18-21(16(2)20(26)22(17)32)29-24(34-18)28-19(31)14-25(3,4)5/h15-17,20,22,32H,8-10,12-14H2,1-7H3,(H,28,29,31)/t15-,16+,17-,20+,22-,26+/m0/s1.
What are the key properties of N-[(4R,4aS,5S,6S,8aR)-6-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide?
N-[(4R,4aS,5S,6S,8aR)-6-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide has a molecular weight of 488.70 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,5S,6S,8aR)-6-[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 163070989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).