prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate

C26H39N3O5S — CID 11885064

IUPACprop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate
SMILESC=CCOC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NC1CCCCC1
InChIInChI=1S/C26H39N3O5S/c1-4-12-34-24(33)29-23-28-22-17(13-21(32)27-16-8-6-5-7-9-16)25(2)11-10-20(31)26(3,15-30)19(25)14-18(22)35-23/h4,16-17,19-20,30-31H,1,5-15H2,2-3H3,(H,27,32)(H,28,29,33)/t17-,19+,20-,25+,26+/m1/s1
InChIKeyGXRNQNWIJOXXCS-BTMGPYGNSA-N
MW505.68 g/mol
LogP4.13
Rot. Bonds7

About prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate

prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate (PubChem CID 11885064) has the molecular formula C26H39N3O5S and a molecular weight of 505.68 g/mol. Its IUPAC name is prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate
PubChem CID11885064
Molecular FormulaC26H39N3O5S
Molecular Weight505.68 g/mol
Exact Mass505.26
IUPAC Nameprop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate
SMILESC=CCOC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NC1CCCCC1
InChIInChI=1S/C26H39N3O5S/c1-4-12-34-24(33)29-23-28-22-17(13-21(32)27-16-8-6-5-7-9-16)25(2)11-10-20(31)26(3,15-30)19(25)14-18(22)35-23/h4,16-17,19-20,30-31H,1,5-15H2,2-3H3,(H,27,32)(H,28,29,33)/t17-,19+,20-,25+,26+/m1/s1
InChIKeyGXRNQNWIJOXXCS-BTMGPYGNSA-N
XLogP4.13
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.68
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate?
The IUPAC name of prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate (CID 11885064) is prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate is C=CCOC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NC1CCCCC1.
What is the InChIKey of prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate?
The InChIKey is GXRNQNWIJOXXCS-BTMGPYGNSA-N. The full InChI is InChI=1S/C26H39N3O5S/c1-4-12-34-24(33)29-23-28-22-17(13-21(32)27-16-8-6-5-7-9-16)25(2)11-10-20(31)26(3,15-30)19(25)14-18(22)35-23/h4,16-17,19-20,30-31H,1,5-15H2,2-3H3,(H,27,32)(H,28,29,33)/t17-,19+,20-,25+,26+/m1/s1.
What are the key properties of prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate?
prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate has a molecular weight of 505.68 g/mol, XLogP of 4.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate is sourced from PubChem (CID 11885064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).