(5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-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

C35H51BrN4O4S — CID 23897818

About (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-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

(5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-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 (PubChem CID 23897818) has the molecular formula C35H51BrN4O4S and a molecular weight of 703.79 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-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.

Molecular Properties

• Compound Name: (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-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
• PubChem CID: 23897818
• Molecular Formula: C35H51BrN4O4S
• Molecular Weight: 703.79 g/mol
• Exact Mass: 702.28
• IUPAC Name: (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-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
• SMILES: C=CCN(CCC)C(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2ccc(N(CC)CC)cc2)N(C(CO)CC(C)C)C(=O)[C@H]13
• InChI: InChI=1S/C35H51BrN4O4S/c1-8-17-38(18-9-2)32(42)28-29-33(43)40(26(22-41)20-23(6)7)31(35(29)21-27(36)30(28)45-35)34(44)39(19-10-3)25-15-13-24(14-16-25)37(11-4)12-5/h8,10,13-16,23,26-31,41H,1,3,9,11-12,17-22H2,2,4-7H3/t26?,27?,28-,29+,30-,31?,35?/m1/s1
• InChIKey: GZUCJJHTOALZEV-NVKPZBCRSA-N
• XLogP: 5.35
• TPSA: 84.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.79
LogP ≤ 5	5.35
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-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?

The IUPAC name of (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-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 23897818) is (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-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.

What is the SMILES notation for (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-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?

The canonical SMILES for (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-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 is C=CCN(CCC)C(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2ccc(N(CC)CC)cc2)N(C(CO)CC(C)C)C(=O)[C@H]13.

What is the InChIKey of (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-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?

The InChIKey is GZUCJJHTOALZEV-NVKPZBCRSA-N. The full InChI is InChI=1S/C35H51BrN4O4S/c1-8-17-38(18-9-2)32(42)28-29-33(43)40(26(22-41)20-23(6)7)31(35(29)21-27(36)30(28)45-35)34(44)39(19-10-3)25-15-13-24(14-16-25)37(11-4)12-5/h8,10,13-16,23,26-31,41H,1,3,9,11-12,17-22H2,2,4-7H3/t26?,27?,28-,29+,30-,31?,35?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-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?

(5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-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 has a molecular weight of 703.79 g/mol, XLogP of 5.35, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-4-methylpentan-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 is sourced from PubChem (CID 23897818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).