(5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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

C34H47N3O4S — CID 23925391

IUPAC(5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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
SMILESC=CCN(C(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@H]1S3)c1ccccc1
InChIInChI=1S/C34H47N3O4S/c1-3-21-35(25-15-9-7-10-16-25)31(39)28-27-19-20-34(42-27)29(28)32(40)37(23-13-5-6-14-24-38)30(34)33(41)36(22-4-2)26-17-11-8-12-18-26/h3-4,7,9-10,15-16,26-30,38H,1-2,5-6,8,11-14,17-24H2/t27-,28+,29+,30?,34?/m1/s1
InChIKeyGJDQYUFJDKVWTN-XWTWWLNUSA-N
MW593.83 g/mol
LogP5.20
Rot. Bonds14

About (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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

(5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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 (PubChem CID 23925391) has the molecular formula C34H47N3O4S and a molecular weight of 593.83 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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.

Molecular Properties

Compound Name(5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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
PubChem CID23925391
Molecular FormulaC34H47N3O4S
Molecular Weight593.83 g/mol
Exact Mass593.33
IUPAC Name(5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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
SMILESC=CCN(C(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@H]1S3)c1ccccc1
InChIInChI=1S/C34H47N3O4S/c1-3-21-35(25-15-9-7-10-16-25)31(39)28-27-19-20-34(42-27)29(28)32(40)37(23-13-5-6-14-24-38)30(34)33(41)36(22-4-2)26-17-11-8-12-18-26/h3-4,7,9-10,15-16,26-30,38H,1-2,5-6,8,11-14,17-24H2/t27-,28+,29+,30?,34?/m1/s1
InChIKeyGJDQYUFJDKVWTN-XWTWWLNUSA-N
XLogP5.20
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.83
LogP ≤ 55.20
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,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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 with MolForge

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Related Compounds

(5S,6S,7R)-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-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 23869516
(5S,6R,7S)-2-N-butyl-3-(4-hydroxybutyl)-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 23952965
(5S,6R,7S)-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-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 23840980
(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-(4-hydroxybutyl)-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 23952968
prop-2-enyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089793
(5S,6R,7S)-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-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 23953037
(5S,6R,7S)-2-N-cyclohexyl-3-(3-hydroxypropyl)-9-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 23754524
(5S,6S,7R)-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-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 25092667
(5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-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 23841275
pent-4-enyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25083297
(5S,6S,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23923613
(5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-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 23783135

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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?
The IUPAC name of (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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 23925391) is (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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.
What is the SMILES notation for (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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?
The canonical SMILES for (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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 is C=CCN(C(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@H]1S3)c1ccccc1.
What is the InChIKey of (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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?
The InChIKey is GJDQYUFJDKVWTN-XWTWWLNUSA-N. The full InChI is InChI=1S/C34H47N3O4S/c1-3-21-35(25-15-9-7-10-16-25)31(39)28-27-19-20-34(42-27)29(28)32(40)37(23-13-5-6-14-24-38)30(34)33(41)36(22-4-2)26-17-11-8-12-18-26/h3-4,7,9-10,15-16,26-30,38H,1-2,5-6,8,11-14,17-24H2/t27-,28+,29+,30?,34?/m1/s1.
What are the key properties of (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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?
(5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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 has a molecular weight of 593.83 g/mol, XLogP of 5.20, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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 is sourced from PubChem (CID 23925391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).