(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H42N4O4S — CID 23840948

IUPAC(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2N(CCCCCO)C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@]4(C)CCC23S4)cc1
InChIInChI=1S/C32H42N4O4S/c1-4-35(5-2)24-16-14-23(15-17-24)34-29(39)27-32-19-18-31(3,41-32)25(28(38)33-22-12-8-6-9-13-22)26(32)30(40)36(27)20-10-7-11-21-37/h6,8-9,12-17,25-27,37H,4-5,7,10-11,18-21H2,1-3H3,(H,33,38)(H,34,39)/t25-,26+,27?,31+,32?/m1/s1
InChIKeyMXYSLMWIXNRNJQ-MJOOVBJDSA-N
MW578.78 g/mol
LogP4.75
Rot. Bonds12

About (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23840948) has the molecular formula C32H42N4O4S and a molecular weight of 578.78 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23840948
Molecular FormulaC32H42N4O4S
Molecular Weight578.78 g/mol
Exact Mass578.29
IUPAC Name(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2N(CCCCCO)C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@]4(C)CCC23S4)cc1
InChIInChI=1S/C32H42N4O4S/c1-4-35(5-2)24-16-14-23(15-17-24)34-29(39)27-32-19-18-31(3,41-32)25(28(38)33-22-12-8-6-9-13-22)26(32)30(40)36(27)20-10-7-11-21-37/h6,8-9,12-17,25-27,37H,4-5,7,10-11,18-21H2,1-3H3,(H,33,38)(H,34,39)/t25-,26+,27?,31+,32?/m1/s1
InChIKeyMXYSLMWIXNRNJQ-MJOOVBJDSA-N
XLogP4.75
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.78
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925148
(5S,6S,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754320
(5S,6R,7S)-3-(4-hydroxybutyl)-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897135
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(2-hydroxyethyl)-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783141
(5S,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897393
(5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869474
(5S,6R,7S)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897160
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754177
(5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869496
(5S,6S,7R)-3-(6-hydroxyhexyl)-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841253
(5S,6S,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897389
(5S,6R,7S)-6-N-benzyl-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841006

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23840948) is (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCN(CC)c1ccc(NC(=O)C2N(CCCCCO)C(=O)[C@@H]3[C@H](C(=O)Nc4ccccc4)[C@]4(C)CCC23S4)cc1.
What is the InChIKey of (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is MXYSLMWIXNRNJQ-MJOOVBJDSA-N. The full InChI is InChI=1S/C32H42N4O4S/c1-4-35(5-2)24-16-14-23(15-17-24)34-29(39)27-32-19-18-31(3,41-32)25(28(38)33-22-12-8-6-9-13-22)26(32)30(40)36(27)20-10-7-11-21-37/h6,8-9,12-17,25-27,37H,4-5,7,10-11,18-21H2,1-3H3,(H,33,38)(H,34,39)/t25-,26+,27?,31+,32?/m1/s1.
What are the key properties of (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 578.78 g/mol, XLogP of 4.75, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23840948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).