(5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C27H43N3O4S — CID 23812110

IUPAC(5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(CCCCC)C(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@]3(C)CCC12S3
InChIInChI=1S/C27H43N3O4S/c1-6-10-11-17-29(16-9-4)25(34)22-27-13-12-26(5,35-27)20(21(27)24(33)30(22)18-19-31)23(32)28(14-7-2)15-8-3/h7,9,20-22,31H,2,4,6,8,10-19H2,1,3,5H3/t20-,21+,22?,26+,27?/m1/s1
InChIKeyMAIFAEUDSLKKLX-REHOWLNLSA-N
MW505.73 g/mol
LogP3.09
Rot. Bonds14

About (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23812110) has the molecular formula C27H43N3O4S and a molecular weight of 505.73 g/mol. Its IUPAC name is (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23812110
Molecular FormulaC27H43N3O4S
Molecular Weight505.73 g/mol
Exact Mass505.30
IUPAC Name(5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(CCCCC)C(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@]3(C)CCC12S3
InChIInChI=1S/C27H43N3O4S/c1-6-10-11-17-29(16-9-4)25(34)22-27-13-12-26(5,35-27)20(21(27)24(33)30(22)18-19-31)23(32)28(14-7-2)15-8-3/h7,9,20-22,31H,2,4,6,8,10-19H2,1,3,5H3/t20-,21+,22?,26+,27?/m1/s1
InChIKeyMAIFAEUDSLKKLX-REHOWLNLSA-N
XLogP3.09
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.73
LogP ≤ 53.09
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'}

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Related Compounds

(5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-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 23869067
prop-2-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867495
ethyl (5S,6R,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780797
(5S,6S,7R)-2-N-butyl-3-(6-hydroxyhexyl)-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 23754338
(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
(5S,6S,7R)-2-N-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)-7-methyl-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 23925232
(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-N-pentyl-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 23841038
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-7-methyl-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 23841003
(5S,6S,7R)-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-7-methyl-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 23841282
but-3-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810617
(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
hex-5-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979323

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentyl-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 23812110) is (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCCCC)C(=O)C1N(CCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@]3(C)CCC12S3.
What is the InChIKey of (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is MAIFAEUDSLKKLX-REHOWLNLSA-N. The full InChI is InChI=1S/C27H43N3O4S/c1-6-10-11-17-29(16-9-4)25(34)22-27-13-12-26(5,35-27)20(21(27)24(33)30(22)18-19-31)23(32)28(14-7-2)15-8-3/h7,9,20-22,31H,2,4,6,8,10-19H2,1,3,5H3/t20-,21+,22?,26+,27?/m1/s1.
What are the key properties of (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 505.73 g/mol, XLogP of 3.09, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23812110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).