(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

C38H50N4O4S — CID 23783613

About (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

(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 (PubChem CID 23783613) has the molecular formula C38H50N4O4S and a molecular weight of 658.91 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 23783613
• Molecular Formula: C38H50N4O4S
• Molecular Weight: 658.91 g/mol
• Exact Mass: 658.36
• IUPAC Name: (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
• SMILES: C=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC[C@@]1(C)S3
• InChI: InChI=1S/C38H50N4O4S/c1-7-23-40(24-8-2)34(44)31-32-35(45)42(30(26-43)27-15-13-12-14-16-27)33(38(32)22-21-37(31,6)47-38)36(46)41(25-9-3)29-19-17-28(18-20-29)39(10-4)11-5/h7,9,12-20,30-33,43H,1,3,8,10-11,21-26H2,2,4-6H3/t30-,31+,32+,33?,37-,38?/m1/s1
• InChIKey: ZTXITFBCFWDUOQ-ZSYIXSRCSA-N
• XLogP: 5.69
• TPSA: 84.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.91
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC[C@@]1(C)S3.

What is the InChIKey of (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?

The InChIKey is ZTXITFBCFWDUOQ-ZSYIXSRCSA-N. The full InChI is InChI=1S/C38H50N4O4S/c1-7-23-40(24-8-2)34(44)31-32-35(45)42(30(26-43)27-15-13-12-14-16-27)33(38(32)22-21-37(31,6)47-38)36(46)41(25-9-3)29-19-17-28(18-20-29)39(10-4)11-5/h7,9,12-20,30-33,43H,1,3,8,10-11,21-26H2,2,4-6H3/t30-,31+,32+,33?,37-,38?/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 658.91 g/mol, XLogP of 5.69, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 23783613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).