(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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

C31H43N3O4S — CID 23754098

IUPAC(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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
SMILESC=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC[C@]1(C)S3
InChIInChI=1S/C31H43N3O4S/c1-7-16-32(6)27(36)24-25-28(37)34(18-10-9-11-19-35)26(31(25)15-14-30(24,5)39-31)29(38)33(17-8-2)23-20-21(3)12-13-22(23)4/h7-8,12-13,20,24-26,35H,1-2,9-11,14-19H2,3-6H3/t24-,25+,26?,30+,31?/m1/s1
InChIKeyGDKLCKCJVQHAKF-KFJQEDMNSA-N
MW553.77 g/mol
LogP4.11
Rot. Bonds12

About (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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

(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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 (PubChem CID 23754098) has the molecular formula C31H43N3O4S and a molecular weight of 553.77 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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.

Molecular Properties

Compound Name(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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
PubChem CID23754098
Molecular FormulaC31H43N3O4S
Molecular Weight553.77 g/mol
Exact Mass553.30
IUPAC Name(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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
SMILESC=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC[C@]1(C)S3
InChIInChI=1S/C31H43N3O4S/c1-7-16-32(6)27(36)24-25-28(37)34(18-10-9-11-19-35)26(31(25)15-14-30(24,5)39-31)29(38)33(17-8-2)23-20-21(3)12-13-22(23)4/h7-8,12-13,20,24-26,35H,1-2,9-11,14-19H2,3-6H3/t24-,25+,26?,30+,31?/m1/s1
InChIKeyGDKLCKCJVQHAKF-KFJQEDMNSA-N
XLogP4.11
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.77
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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 with MolForge

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Related Compounds

(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980930
hex-5-enyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923627
ethyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978526
pent-4-enyl (5S,6R,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867423
(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,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)-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,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
ethyl (5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894663
(5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23752516
(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-6-N,9-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 23813189
ethyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894617

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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?
The IUPAC name of (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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 23754098) is (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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.
What is the SMILES notation for (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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?
The canonical SMILES for (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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 is C=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC[C@]1(C)S3.
What is the InChIKey of (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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?
The InChIKey is GDKLCKCJVQHAKF-KFJQEDMNSA-N. The full InChI is InChI=1S/C31H43N3O4S/c1-7-16-32(6)27(36)24-25-28(37)34(18-10-9-11-19-35)26(31(25)15-14-30(24,5)39-31)29(38)33(17-8-2)23-20-21(3)12-13-22(23)4/h7-8,12-13,20,24-26,35H,1-2,9-11,14-19H2,3-6H3/t24-,25+,26?,30+,31?/m1/s1.
What are the key properties of (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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?
(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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 has a molecular weight of 553.77 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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 is sourced from PubChem (CID 23754098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).