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

C35H49N3O5S — CID 23952964

IUPAC(5S,6R,7S)-2-N-cyclohexyl-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
SMILESC=CCN(C(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@]1(C)S3)c1ccc(OCC)cc1
InChIInChI=1S/C35H49N3O5S/c1-5-21-36(26-15-17-27(18-16-26)43-7-3)31(40)28-29-32(41)38(23-11-12-24-39)30(35(29)20-19-34(28,4)44-35)33(42)37(22-6-2)25-13-9-8-10-14-25/h5-6,15-18,25,28-30,39H,1-2,7-14,19-24H2,3-4H3/t28-,29+,30?,34+,35?/m1/s1
InChIKeyDRJCKUYNRPBTRJ-NFYGCMQSSA-N
MW623.86 g/mol
LogP5.21
Rot. Bonds14

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

(5S,6R,7S)-2-N-cyclohexyl-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 (PubChem CID 23952964) has the molecular formula C35H49N3O5S and a molecular weight of 623.86 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-cyclohexyl-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.

Molecular Properties

Compound Name(5S,6R,7S)-2-N-cyclohexyl-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
PubChem CID23952964
Molecular FormulaC35H49N3O5S
Molecular Weight623.86 g/mol
Exact Mass623.34
IUPAC Name(5S,6R,7S)-2-N-cyclohexyl-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
SMILESC=CCN(C(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@]1(C)S3)c1ccc(OCC)cc1
InChIInChI=1S/C35H49N3O5S/c1-5-21-36(26-15-17-27(18-16-26)43-7-3)31(40)28-29-32(41)38(23-11-12-24-39)30(35(29)20-19-34(28,4)44-35)33(42)37(22-6-2)25-13-9-8-10-14-25/h5-6,15-18,25,28-30,39H,1-2,7-14,19-24H2,3-4H3/t28-,29+,30?,34+,35?/m1/s1
InChIKeyDRJCKUYNRPBTRJ-NFYGCMQSSA-N
XLogP5.21
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.86
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyclohexyl-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 with MolForge

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Related Compounds

(5S,6S,7R)-2-N-(4-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 23841260
(5S,6R,7S)-2-N-tert-butyl-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 23897115
(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-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 23952912
(5S,6S,7R)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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 23754408
(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
(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-2-N-(4-methoxyphenyl)-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 23924944
ethyl (5S,6S,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978555
(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841017
(5S,6R,7S)-2-N-benzyl-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-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 23728383
(5S,6S,7R)-2-N-benzyl-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-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 23981238
(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953062
prop-2-enyl (5S,6R,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867518

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-cyclohexyl-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?
The IUPAC name of (5S,6R,7S)-2-N-cyclohexyl-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 23952964) is (5S,6R,7S)-2-N-cyclohexyl-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.
What is the SMILES notation for (5S,6R,7S)-2-N-cyclohexyl-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?
The canonical SMILES for (5S,6R,7S)-2-N-cyclohexyl-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 is C=CCN(C(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@]1(C)S3)c1ccc(OCC)cc1.
What is the InChIKey of (5S,6R,7S)-2-N-cyclohexyl-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?
The InChIKey is DRJCKUYNRPBTRJ-NFYGCMQSSA-N. The full InChI is InChI=1S/C35H49N3O5S/c1-5-21-36(26-15-17-27(18-16-26)43-7-3)31(40)28-29-32(41)38(23-11-12-24-39)30(35(29)20-19-34(28,4)44-35)33(42)37(22-6-2)25-13-9-8-10-14-25/h5-6,15-18,25,28-30,39H,1-2,7-14,19-24H2,3-4H3/t28-,29+,30?,34+,35?/m1/s1.
What are the key properties of (5S,6R,7S)-2-N-cyclohexyl-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?
(5S,6R,7S)-2-N-cyclohexyl-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 has a molecular weight of 623.86 g/mol, XLogP of 5.21, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-2-N-cyclohexyl-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 is sourced from PubChem (CID 23952964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).