(1S,2R,5R,6R,7R)-2-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C27H37N3O4S — CID 100911455

IUPAC(1S,2R,5R,6R,7R)-2-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C27H37N3O4S/c1-17(2)11-14-30-22(24(32)29-18-8-5-4-6-9-18)27-13-12-26(3,34-27)20(21(27)25(30)33)23(31)28-16-19-10-7-15-35-19/h7,10,12-13,15,17-18,20-22H,4-6,8-9,11,14,16H2,1-3H3,(H,28,31)(H,29,32)/t20-,21-,22-,26+,27-/m0/s1
InChIKeyVPXKMPZXTNBIBY-GZFILCKSSA-N
MW499.68 g/mol
LogP3.40
Rot. Bonds8

About (1S,2R,5R,6R,7R)-2-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6R,7R)-2-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 100911455) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is (1S,2R,5R,6R,7R)-2-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6R,7R)-2-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID100911455
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name(1S,2R,5R,6R,7R)-2-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1
InChIInChI=1S/C27H37N3O4S/c1-17(2)11-14-30-22(24(32)29-18-8-5-4-6-9-18)27-13-12-26(3,34-27)20(21(27)25(30)33)23(31)28-16-19-10-7-15-35-19/h7,10,12-13,15,17-18,20-22H,4-6,8-9,11,14,16H2,1-3H3,(H,28,31)(H,29,32)/t20-,21-,22-,26+,27-/m0/s1
InChIKeyVPXKMPZXTNBIBY-GZFILCKSSA-N
XLogP3.40
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220176
2-N-tert-butyl-6-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220081
(1R,2S,5R,6S,7S)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111158
(1R,2S,5R,6S,7S)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111079
(1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111080
(1R,2S,5R,6S,7S)-3-[(4-chlorophenyl)methyl]-2-N,6-N-dicyclohexyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110865
(1R,2S,5R,6R,7S)-3-[(4-chlorophenyl)methyl]-2-N,6-N-dicyclohexyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124766268
2-N-benzyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220177
(1R,2S,5R,6S,7R)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111131
2-N,6-N-dicyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220093
(1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668485
(1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111047

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7R)-2-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6R,7R)-2-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 100911455) is (1S,2R,5R,6R,7R)-2-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-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,7R)-2-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6R,7R)-2-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3cccs3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1.
What is the InChIKey of (1S,2R,5R,6R,7R)-2-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is VPXKMPZXTNBIBY-GZFILCKSSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-17(2)11-14-30-22(24(32)29-18-8-5-4-6-9-18)27-13-12-26(3,34-27)20(21(27)25(30)33)23(31)28-16-19-10-7-15-35-19/h7,10,12-13,15,17-18,20-22H,4-6,8-9,11,14,16H2,1-3H3,(H,28,31)(H,29,32)/t20-,21-,22-,26+,27-/m0/s1.
What are the key properties of (1S,2R,5R,6R,7R)-2-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6R,7R)-2-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 499.68 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7R)-2-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 100911455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).