(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-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

C39H52N4O4S — CID 23897549

IUPAC(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-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
SMILESC=CCN(CCC)C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2ccc(N(CC)CC)cc2)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13
InChIInChI=1S/C39H52N4O4S/c1-7-21-41(22-8-2)36(45)33-32-24-27(6)39(48-32)34(33)37(46)43(31(26-44)25-28-15-13-12-14-16-28)35(39)38(47)42(23-9-3)30-19-17-29(18-20-30)40(10-4)11-5/h7,9,12-20,27,31-35,44H,1,3,8,10-11,21-26H2,2,4-6H3/t27?,31-,32+,33-,34+,35?,39?/m1/s1
InChIKeyJWQJYKSYCKXWTB-RXQSCBRTSA-N
MW672.94 g/mol
LogP5.42
Rot. Bonds16

About (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-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

(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-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 (PubChem CID 23897549) has the molecular formula C39H52N4O4S and a molecular weight of 672.94 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-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.

Molecular Properties

Compound Name(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-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
PubChem CID23897549
Molecular FormulaC39H52N4O4S
Molecular Weight672.94 g/mol
Exact Mass672.37
IUPAC Name(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-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
SMILESC=CCN(CCC)C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2ccc(N(CC)CC)cc2)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13
InChIInChI=1S/C39H52N4O4S/c1-7-21-41(22-8-2)36(45)33-32-24-27(6)39(48-32)34(33)37(46)43(31(26-44)25-28-15-13-12-14-16-28)35(39)38(47)42(23-9-3)30-19-17-29(18-20-30)40(10-4)11-5/h7,9,12-20,27,31-35,44H,1,3,8,10-11,21-26H2,2,4-6H3/t27?,31-,32+,33-,34+,35?,39?/m1/s1
InChIKeyJWQJYKSYCKXWTB-RXQSCBRTSA-N
XLogP5.42
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.94
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-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 with MolForge

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Related Compounds

prop-2-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752913
(5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-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 23981792
(5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-N-(4-methoxyphenyl)-9-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 23981690
(5S,6S,7R)-2-N,6-N-dibenzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-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 23841876
(5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812681
(5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 23841164
(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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 23841374
(5S,6S,7R)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-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 23897992
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-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 23953364
prop-2-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781989
(5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898002
(5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-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 23926045

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-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?
The IUPAC name of (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-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 23897549) is (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-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.
What is the SMILES notation for (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-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?
The canonical SMILES for (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-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 is C=CCN(CCC)C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2ccc(N(CC)CC)cc2)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13.
What is the InChIKey of (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-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?
The InChIKey is JWQJYKSYCKXWTB-RXQSCBRTSA-N. The full InChI is InChI=1S/C39H52N4O4S/c1-7-21-41(22-8-2)36(45)33-32-24-27(6)39(48-32)34(33)37(46)43(31(26-44)25-28-15-13-12-14-16-28)35(39)38(47)42(23-9-3)30-19-17-29(18-20-30)40(10-4)11-5/h7,9,12-20,27,31-35,44H,1,3,8,10-11,21-26H2,2,4-6H3/t27?,31-,32+,33-,34+,35?,39?/m1/s1.
What are the key properties of (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-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?
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-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 has a molecular weight of 672.94 g/mol, XLogP of 5.42, 16 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-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-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 is sourced from PubChem (CID 23897549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).