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

C25H37N3O5S — CID 11885055

IUPACprop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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)NC1CCCC1
InChIInChI=1S/C25H37N3O5S/c1-4-11-33-23(32)28-22-27-21-16(12-20(31)26-15-7-5-6-8-15)24(2)10-9-19(30)25(3,14-29)18(24)13-17(21)34-22/h4,15-16,18-19,29-30H,1,5-14H2,2-3H3,(H,26,31)(H,27,28,32)/t16-,18+,19-,24+,25+/m1/s1
InChIKeyNKXNJSXRFQUGAQ-LDWUQXNOSA-N
MW491.65 g/mol
LogP3.74
Rot. Bonds7

About prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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-(cyclopentylamino)-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 11885055) has the molecular formula C25H37N3O5S and a molecular weight of 491.65 g/mol. Its IUPAC name is prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate
PubChem CID11885055
Molecular FormulaC25H37N3O5S
Molecular Weight491.65 g/mol
Exact Mass491.25
IUPAC Nameprop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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)NC1CCCC1
InChIInChI=1S/C25H37N3O5S/c1-4-11-33-23(32)28-22-27-21-16(12-20(31)26-15-7-5-6-8-15)24(2)10-9-19(30)25(3,14-29)18(24)13-17(21)34-22/h4,15-16,18-19,29-30H,1,5-14H2,2-3H3,(H,26,31)(H,27,28,32)/t16-,18+,19-,24+,25+/m1/s1
InChIKeyNKXNJSXRFQUGAQ-LDWUQXNOSA-N
XLogP3.74
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 53.74
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-(cyclopentylamino)-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-(cyclopentylamino)-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-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate (CID 11885055) is prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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-(cyclopentylamino)-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-(cyclopentylamino)-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)NC1CCCC1.
What is the InChIKey of prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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 NKXNJSXRFQUGAQ-LDWUQXNOSA-N. The full InChI is InChI=1S/C25H37N3O5S/c1-4-11-33-23(32)28-22-27-21-16(12-20(31)26-15-7-5-6-8-15)24(2)10-9-19(30)25(3,14-29)18(24)13-17(21)34-22/h4,15-16,18-19,29-30H,1,5-14H2,2-3H3,(H,26,31)(H,27,28,32)/t16-,18+,19-,24+,25+/m1/s1.
What are the key properties of prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-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-(cyclopentylamino)-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 491.65 g/mol, XLogP of 3.74, 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-(cyclopentylamino)-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 11885055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).