(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

C31H40N4O4S — CID 23754177

IUPAC(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
SMILESCC[C@@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)CCC2(S3)C1C(=O)Nc1ccc(N(CC)CC)cc1
InChIInChI=1S/C31H40N4O4S/c1-5-22(19-36)35-26(28(38)33-21-13-15-23(16-14-21)34(6-2)7-3)31-18-17-30(4,40-31)24(25(31)29(35)39)27(37)32-20-11-9-8-10-12-20/h8-16,22,24-26,36H,5-7,17-19H2,1-4H3,(H,32,37)(H,33,38)/t22-,24+,25-,26?,30-,31?/m0/s1
InChIKeyPDLHZMLOCXGPOT-PKBXBCGKSA-N
MW564.75 g/mol
LogP4.36
Rot. Bonds10

About (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

(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 (PubChem CID 23754177) has the molecular formula C31H40N4O4S and a molecular weight of 564.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23754177
Molecular FormulaC31H40N4O4S
Molecular Weight564.75 g/mol
Exact Mass564.28
IUPAC Name(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
SMILESCC[C@@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)CCC2(S3)C1C(=O)Nc1ccc(N(CC)CC)cc1
InChIInChI=1S/C31H40N4O4S/c1-5-22(19-36)35-26(28(38)33-21-13-15-23(16-14-21)34(6-2)7-3)31-18-17-30(4,40-31)24(25(31)29(35)39)27(37)32-20-11-9-8-10-12-20/h8-16,22,24-26,36H,5-7,17-19H2,1-4H3,(H,32,37)(H,33,38)/t22-,24+,25-,26?,30-,31?/m0/s1
InChIKeyPDLHZMLOCXGPOT-PKBXBCGKSA-N
XLogP4.36
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.75
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783636
(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
(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812184
(5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925214
(5S,6R,7S)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952881
ethyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894595
(5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783163
(5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841302
(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 23869291
(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)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981087
(5S,6S,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953154

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)CCC2(S3)C1C(=O)Nc1ccc(N(CC)CC)cc1.
What is the InChIKey of (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?
The InChIKey is PDLHZMLOCXGPOT-PKBXBCGKSA-N. The full InChI is InChI=1S/C31H40N4O4S/c1-5-22(19-36)35-26(28(38)33-21-13-15-23(16-14-21)34(6-2)7-3)31-18-17-30(4,40-31)24(25(31)29(35)39)27(37)32-20-11-9-8-10-12-20/h8-16,22,24-26,36H,5-7,17-19H2,1-4H3,(H,32,37)(H,33,38)/t22-,24+,25-,26?,30-,31?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 564.75 g/mol, XLogP of 4.36, 10 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-[(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 is sourced from PubChem (CID 23754177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).