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

C34H50N4O4S — CID 23783201

IUPAC(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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
SMILESC=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N(C(CO)CC(C)C)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC[C@]1(C)S3
InChIInChI=1S/C34H50N4O4S/c1-9-19-35(8)30(40)27-28-31(41)38(26(22-39)21-23(5)6)29(34(28)18-17-33(27,7)43-34)32(42)37(20-10-2)25-15-13-24(14-16-25)36(11-3)12-4/h9-10,13-16,23,26-29,39H,1-2,11-12,17-22H2,3-8H3/t26?,27-,28+,29?,33+,34?/m1/s1
InChIKeyMXVBDDDSNCOKHT-HEFHNSICSA-N
MW610.87 g/mol
LogP4.58
Rot. Bonds14

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

(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 (PubChem CID 23783201) has the molecular formula C34H50N4O4S and a molecular weight of 610.87 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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.

Molecular Properties

Compound Name(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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
PubChem CID23783201
Molecular FormulaC34H50N4O4S
Molecular Weight610.87 g/mol
Exact Mass610.36
IUPAC Name(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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
SMILESC=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N(C(CO)CC(C)C)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC[C@]1(C)S3
InChIInChI=1S/C34H50N4O4S/c1-9-19-35(8)30(40)27-28-31(41)38(26(22-39)21-23(5)6)29(34(28)18-17-33(27,7)43-34)32(42)37(20-10-2)25-15-13-24(14-16-25)36(11-3)12-4/h9-10,13-16,23,26-29,39H,1-2,11-12,17-22H2,3-8H3/t26?,27-,28+,29?,33+,34?/m1/s1
InChIKeyMXVBDDDSNCOKHT-HEFHNSICSA-N
XLogP4.58
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.87
LogP ≤ 54.58
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-4-methylpentan-2-yl]-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 with MolForge

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Related Compounds

(5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953124
(5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-N-naphthalen-2-yl-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 23925306
(5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23752603
(5S,6R,7S)-2-N-(2-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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 23754182
but-3-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839207
(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 23980861
(5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-6-N-phenyl-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 23812648
(5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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 23783613
(5S,6R,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-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 23897004
(5S,6S,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-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 23897302
(5R,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23752232
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-6-N-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 23812351

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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?
The IUPAC name of (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 23783201) is (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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.
What is the SMILES notation for (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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?
The canonical SMILES for (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 is C=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N(C(CO)CC(C)C)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC[C@]1(C)S3.
What is the InChIKey of (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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?
The InChIKey is MXVBDDDSNCOKHT-HEFHNSICSA-N. The full InChI is InChI=1S/C34H50N4O4S/c1-9-19-35(8)30(40)27-28-31(41)38(26(22-39)21-23(5)6)29(34(28)18-17-33(27,7)43-34)32(42)37(20-10-2)25-15-13-24(14-16-25)36(11-3)12-4/h9-10,13-16,23,26-29,39H,1-2,11-12,17-22H2,3-8H3/t26?,27-,28+,29?,33+,34?/m1/s1.
What are the key properties of (5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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?
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 has a molecular weight of 610.87 g/mol, XLogP of 4.58, 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-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 is sourced from PubChem (CID 23783201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).