(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

C36H45N3O4S — CID 23980930

IUPAC(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
SMILESC=CCN(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)c1ccccc1
InChIInChI=1S/C36H45N3O4S/c1-6-20-37(27-14-10-8-11-15-27)32(41)29-30-33(42)39(22-12-9-13-23-40)31(36(30)19-18-35(29,5)44-36)34(43)38(21-7-2)28-24-25(3)16-17-26(28)4/h6-8,10-11,14-17,24,29-31,40H,1-2,9,12-13,18-23H2,3-5H3/t29-,30+,31?,35+,36?/m1/s1
InChIKeyQQKSIJKFQFKOBF-CUNXNXGYSA-N
MW615.84 g/mol
LogP5.69
Rot. Bonds13

About (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

(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 (PubChem CID 23980930) has the molecular formula C36H45N3O4S and a molecular weight of 615.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23980930
Molecular FormulaC36H45N3O4S
Molecular Weight615.84 g/mol
Exact Mass615.31
IUPAC Name(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
SMILESC=CCN(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)c1ccccc1
InChIInChI=1S/C36H45N3O4S/c1-6-20-37(27-14-10-8-11-15-27)32(41)29-30-33(42)39(22-12-9-13-23-40)31(36(30)19-18-35(29,5)44-36)34(43)38(21-7-2)28-24-25(3)16-17-26(28)4/h6-8,10-11,14-17,24,29-31,40H,1-2,9,12-13,18-23H2,3-5H3/t29-,30+,31?,35+,36?/m1/s1
InChIKeyQQKSIJKFQFKOBF-CUNXNXGYSA-N
XLogP5.69
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.84
LogP ≤ 55.69
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)-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 with MolForge

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Related Compounds

(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
(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 23754309
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
(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)-3-(4-hydroxybutyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23839400
(5S,6S,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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 23783966
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-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953256
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,6S,7R)-3-(3-hydroxypropyl)-7-methyl-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 23869525
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN(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)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is QQKSIJKFQFKOBF-CUNXNXGYSA-N. The full InChI is InChI=1S/C36H45N3O4S/c1-6-20-37(27-14-10-8-11-15-27)32(41)29-30-33(42)39(22-12-9-13-23-40)31(36(30)19-18-35(29,5)44-36)34(43)38(21-7-2)28-24-25(3)16-17-26(28)4/h6-8,10-11,14-17,24,29-31,40H,1-2,9,12-13,18-23H2,3-5H3/t29-,30+,31?,35+,36?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 615.84 g/mol, XLogP of 5.69, 13 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)-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 is sourced from PubChem (CID 23980930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).