(1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H44N4O4S — CID 98181408

IUPAC(1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCCN(CCC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(SC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C31H44N4O4S/c1-4-16-34(17-5-2)18-19-35-27(29(37)32-21-10-7-6-8-11-21)31-15-14-24(39-31)25(26(31)30(35)38)28(36)33-22-12-9-13-23(20-22)40-3/h9,12-15,20-21,24-27H,4-8,10-11,16-19H2,1-3H3,(H,32,37)(H,33,36)/t24-,25-,26-,27-,31-/m0/s1
InChIKeyGIUCWGPOEBKIFQ-IEOQJQNDSA-N
MW568.78 g/mol
LogP4.07
Rot. Bonds12

About (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98181408) has the molecular formula C31H44N4O4S and a molecular weight of 568.78 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID98181408
Molecular FormulaC31H44N4O4S
Molecular Weight568.78 g/mol
Exact Mass568.31
IUPAC Name(1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCCN(CCC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(SC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C31H44N4O4S/c1-4-16-34(17-5-2)18-19-35-27(29(37)32-21-10-7-6-8-11-21)31-15-14-24(39-31)25(26(31)30(35)38)28(36)33-22-12-9-13-23(20-22)40-3/h9,12-15,20-21,24-27H,4-8,10-11,16-19H2,1-3H3,(H,32,37)(H,33,36)/t24-,25-,26-,27-,31-/m0/s1
InChIKeyGIUCWGPOEBKIFQ-IEOQJQNDSA-N
XLogP4.07
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.78
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

(1S,2S,5S,6S,7R)-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100622780
(1S,2S,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99751683
2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4196131
(5S,7R)-2-N-cyclohexyl-3-(3-methylbutyl)-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049572
2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 22421520
(1S,2S,5R,6S,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181309
(5R,7S)-3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049562
(1R,2R,5S,6S,7R)-3-[3-[benzyl(methyl)amino]propyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99749182
2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503914
3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3315508
(1R,2S,5S,6S,7R)-2-N,3-dicyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98181395
(1R,2R,5S,6R,7R)-2-N,3-dicyclohexyl-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99768355

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98181408) is (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCN(CCC)CCN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(SC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1.
What is the InChIKey of (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is GIUCWGPOEBKIFQ-IEOQJQNDSA-N. The full InChI is InChI=1S/C31H44N4O4S/c1-4-16-34(17-5-2)18-19-35-27(29(37)32-21-10-7-6-8-11-21)31-15-14-24(39-31)25(26(31)30(35)38)28(36)33-22-12-9-13-23(20-22)40-3/h9,12-15,20-21,24-27H,4-8,10-11,16-19H2,1-3H3,(H,32,37)(H,33,36)/t24-,25-,26-,27-,31-/m0/s1.
What are the key properties of (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 568.78 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-6-N-(3-methylsulfanylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98181408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).