(3R,4aR,11aR)-8-amino-N-[2-(dimethylamino)ethylcarbamoyl]-1-methyl-6-methylidene-N-(2-phenylethyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide

C26H40N6O2S — CID 90296603

IUPAC(3R,4aR,11aR)-8-amino-N-[2-(dimethylamino)ethylcarbamoyl]-1-methyl-6-methylidene-N-(2-phenylethyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide
SMILESC=C1C[C@H]2C[C@@H](C(=O)N(CCc3ccccc3)C(=O)NCCN(C)C)CN(C)[C@@H]2CCS/C(N)=N\1
InChIInChI=1S/C26H40N6O2S/c1-19-16-21-17-22(18-31(4)23(21)11-15-35-25(27)29-19)24(33)32(26(34)28-12-14-30(2)3)13-10-20-8-6-5-7-9-20/h5-9,21-23H,1,10-18H2,2-4H3,(H2,27,29)(H,28,34)/t21-,22+,23+/m0/s1
InChIKeyZSYACBLHXZCDTC-YTFSRNRJSA-N
MW500.71 g/mol
LogP2.62
Rot. Bonds7

About (3R,4aR,11aR)-8-amino-N-[2-(dimethylamino)ethylcarbamoyl]-1-methyl-6-methylidene-N-(2-phenylethyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide

(3R,4aR,11aR)-8-amino-N-[2-(dimethylamino)ethylcarbamoyl]-1-methyl-6-methylidene-N-(2-phenylethyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide (PubChem CID 90296603) has the molecular formula C26H40N6O2S and a molecular weight of 500.71 g/mol. Its IUPAC name is (3R,4aR,11aR)-8-amino-N-[2-(dimethylamino)ethylcarbamoyl]-1-methyl-6-methylidene-N-(2-phenylethyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide.

Molecular Properties

Compound Name(3R,4aR,11aR)-8-amino-N-[2-(dimethylamino)ethylcarbamoyl]-1-methyl-6-methylidene-N-(2-phenylethyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide
PubChem CID90296603
Molecular FormulaC26H40N6O2S
Molecular Weight500.71 g/mol
Exact Mass500.29
IUPAC Name(3R,4aR,11aR)-8-amino-N-[2-(dimethylamino)ethylcarbamoyl]-1-methyl-6-methylidene-N-(2-phenylethyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide
SMILESC=C1C[C@H]2C[C@@H](C(=O)N(CCc3ccccc3)C(=O)NCCN(C)C)CN(C)[C@@H]2CCS/C(N)=N\1
InChIInChI=1S/C26H40N6O2S/c1-19-16-21-17-22(18-31(4)23(21)11-15-35-25(27)29-19)24(33)32(26(34)28-12-14-30(2)3)13-10-20-8-6-5-7-9-20/h5-9,21-23H,1,10-18H2,2-4H3,(H2,27,29)(H,28,34)/t21-,22+,23+/m0/s1
InChIKeyZSYACBLHXZCDTC-YTFSRNRJSA-N
XLogP2.62
TPSA94.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.71
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,4aR,11aR)-8-amino-N-[2-(dimethylamino)ethylcarbamoyl]-1-methyl-6-methylidene-N-(2-phenylethyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide with MolForge

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Related Compounds

(4aR,7R,8aR)-2-amino-N-ethyl-5-methyl-N-(2-phenylethylcarbamoyl)-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide
CID 77105881
(3R,5R,6R)-N-[2-(dimethylamino)ethylcarbamoyl]-1,6-dimethyl-5-(2-oxopropyl)-N-(2-phenylethyl)piperidine-3-carboxamide;molecular hydrogen
CID 144670588
(4aR,7R,8aR)-2-amino-N-butyl-N-[2-(dimethylamino)ethylcarbamoyl]-5-methyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline-7-carboxamide
CID 77106087
(4aR,6R,8aR)-2-amino-3-cyano-N-[2-(dimethylamino)ethylcarbamoyl]-8-methyl-N-(1,3-thiazol-2-ylmethyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide
CID 90362123
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(4aR,6R,8aR)-2-amino-3-cyano-N-[3-(dimethylamino)propyl]-8-ethyl-N-(ethylcarbamoyl)-4a,5,6,7,8a,9-hexahydro-4H-thieno[3,2-g]quinoline-6-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,11aR)-8-amino-N-[2-(dimethylamino)ethylcarbamoyl]-1-methyl-6-methylidene-N-(2-phenylethyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide?
The IUPAC name of (3R,4aR,11aR)-8-amino-N-[2-(dimethylamino)ethylcarbamoyl]-1-methyl-6-methylidene-N-(2-phenylethyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide (CID 90296603) is (3R,4aR,11aR)-8-amino-N-[2-(dimethylamino)ethylcarbamoyl]-1-methyl-6-methylidene-N-(2-phenylethyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide.
What is the SMILES notation for (3R,4aR,11aR)-8-amino-N-[2-(dimethylamino)ethylcarbamoyl]-1-methyl-6-methylidene-N-(2-phenylethyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide?
The canonical SMILES for (3R,4aR,11aR)-8-amino-N-[2-(dimethylamino)ethylcarbamoyl]-1-methyl-6-methylidene-N-(2-phenylethyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide is C=C1C[C@H]2C[C@@H](C(=O)N(CCc3ccccc3)C(=O)NCCN(C)C)CN(C)[C@@H]2CCS/C(N)=N\1.
What is the InChIKey of (3R,4aR,11aR)-8-amino-N-[2-(dimethylamino)ethylcarbamoyl]-1-methyl-6-methylidene-N-(2-phenylethyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide?
The InChIKey is ZSYACBLHXZCDTC-YTFSRNRJSA-N. The full InChI is InChI=1S/C26H40N6O2S/c1-19-16-21-17-22(18-31(4)23(21)11-15-35-25(27)29-19)24(33)32(26(34)28-12-14-30(2)3)13-10-20-8-6-5-7-9-20/h5-9,21-23H,1,10-18H2,2-4H3,(H2,27,29)(H,28,34)/t21-,22+,23+/m0/s1.
What are the key properties of (3R,4aR,11aR)-8-amino-N-[2-(dimethylamino)ethylcarbamoyl]-1-methyl-6-methylidene-N-(2-phenylethyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide?
(3R,4aR,11aR)-8-amino-N-[2-(dimethylamino)ethylcarbamoyl]-1-methyl-6-methylidene-N-(2-phenylethyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide has a molecular weight of 500.71 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,11aR)-8-amino-N-[2-(dimethylamino)ethylcarbamoyl]-1-methyl-6-methylidene-N-(2-phenylethyl)-2,3,4,4a,5,10,11,11a-octahydropyrido[3,2-f][1,3]thiazonine-3-carboxamide is sourced from PubChem (CID 90296603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).