(5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C23H35N3O4S — CID 23754198

IUPAC(5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(C)C(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)C(C)C)C23CC[C@@]1(C)S3
InChIInChI=1S/C23H35N3O4S/c1-7-11-24(6)19(28)16-17-20(29)26(13-14-27)18(21(30)25(12-8-2)15(3)4)23(17)10-9-22(16,5)31-23/h7-8,15-18,27H,1-2,9-14H2,3-6H3/t16-,17-,18?,22+,23?/m0/s1
InChIKeyPZQRURUKHKYLML-DGJWLCLJSA-N
MW449.62 g/mol
LogP1.53
Rot. Bonds9

About (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23754198) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23754198
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Name(5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(C)C(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)C(C)C)C23CC[C@@]1(C)S3
InChIInChI=1S/C23H35N3O4S/c1-7-11-24(6)19(28)16-17-20(29)26(13-14-27)18(21(30)25(12-8-2)15(3)4)23(17)10-9-22(16,5)31-23/h7-8,15-18,27H,1-2,9-14H2,3-6H3/t16-,17-,18?,22+,23?/m0/s1
InChIKeyPZQRURUKHKYLML-DGJWLCLJSA-N
XLogP1.53
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,6S,7R)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754199
(5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896930
(5S,6S,7R)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783414
(5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869067
(5S,6S,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841230
(5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897235
(5S,6S,7R)-2-N-butyl-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754338
(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952912
(5R,6R,7R)-3-(2-hydroxyethyl)-6-N,7,8-trimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784553
(5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812110
(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812097
ethyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894603

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754198) is (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C)C(=O)[C@@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)C(C)C)C23CC[C@@]1(C)S3.
What is the InChIKey of (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is PZQRURUKHKYLML-DGJWLCLJSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-7-11-24(6)19(28)16-17-20(29)26(13-14-27)18(21(30)25(12-8-2)15(3)4)23(17)10-9-22(16,5)31-23/h7-8,15-18,27H,1-2,9-14H2,3-6H3/t16-,17-,18?,22+,23?/m0/s1.
What are the key properties of (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 449.62 g/mol, XLogP of 1.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23754198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).