(5S,6R,7R)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C35H49BrN4O5S — CID 23754577

About (5S,6R,7R)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(2-morpholin-4-ylethyl)-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,7R)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(2-morpholin-4-ylethyl)-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 23754577) has the molecular formula C35H49BrN4O5S and a molecular weight of 717.77 g/mol. Its IUPAC name is (5S,6R,7R)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(2-morpholin-4-ylethyl)-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,7R)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(2-morpholin-4-ylethyl)-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: 23754577
• Molecular Formula: C35H49BrN4O5S
• Molecular Weight: 717.77 g/mol
• Exact Mass: 716.26
• IUPAC Name: (5S,6R,7R)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCN1CCOCC1)C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@H]3SC12CC3Br
• InChI: InChI=1S/C35H49BrN4O5S/c1-5-13-38(16-15-37-17-19-45-20-18-37)34(44)31-35-21-26(36)30(46-35)28(29(35)33(43)40(31)27(23-41)24(4)7-3)32(42)39(14-6-2)22-25-11-9-8-10-12-25/h5-6,8-12,24,26-31,41H,1-2,7,13-23H2,3-4H3/t24-,26?,27-,28-,29-,30-,31?,35?/m0/s1
• InChIKey: MPVGHLNSSGCMOM-FUUSIBRUSA-N
• XLogP: 3.42
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.77
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(2-morpholin-4-ylethyl)-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,7R)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754577) is (5S,6R,7R)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(2-morpholin-4-ylethyl)-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,7R)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(2-morpholin-4-ylethyl)-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,7R)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(2-morpholin-4-ylethyl)-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(CCN1CCOCC1)C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@H]3SC12CC3Br.

What is the InChIKey of (5S,6R,7R)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(2-morpholin-4-ylethyl)-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 MPVGHLNSSGCMOM-FUUSIBRUSA-N. The full InChI is InChI=1S/C35H49BrN4O5S/c1-5-13-38(16-15-37-17-19-45-20-18-37)34(44)31-35-21-26(36)30(46-35)28(29(35)33(43)40(31)27(23-41)24(4)7-3)32(42)39(14-6-2)22-25-11-9-8-10-12-25/h5-6,8-12,24,26-31,41H,1-2,7,13-23H2,3-4H3/t24-,26?,27-,28-,29-,30-,31?,35?/m0/s1.

What are the key properties of (5S,6R,7R)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(2-morpholin-4-ylethyl)-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,7R)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(2-morpholin-4-ylethyl)-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 717.77 g/mol, XLogP of 3.42, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-6-N-benzyl-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-(2-morpholin-4-ylethyl)-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 23754577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).