(5S,6S,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-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

C29H37BrClN3O4S — CID 23841735

About (5S,6S,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-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-chlorophenyl)-3-[(2S)-1-hydroxybutan-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 23841735) has the molecular formula C29H37BrClN3O4S and a molecular weight of 639.06 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-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-chlorophenyl)-3-[(2S)-1-hydroxybutan-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: 23841735
• Molecular Formula: C29H37BrClN3O4S
• Molecular Weight: 639.06 g/mol
• Exact Mass: 637.14
• IUPAC Name: (5S,6S,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-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(Cl)cc2)N(C(CC)CO)C(=O)[C@H]13
• InChI: InChI=1S/C29H37BrClN3O4S/c1-5-13-32(14-6-2)26(36)22-23-27(37)34(19(8-4)17-35)25(29(23)16-21(30)24(22)39-29)28(38)33(15-7-3)20-11-9-18(31)10-12-20/h5,7,9-12,19,21-25,35H,1,3,6,8,13-17H2,2,4H3/t19?,21?,22-,23+,24-,25?,29?/m1/s1
• InChIKey: MWHDTSORNHPYPO-XSOFOAMASA-N
• XLogP: 4.52
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.06
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,6S,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-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-chlorophenyl)-3-[(2S)-1-hydroxybutan-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 23841735) is (5S,6S,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-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-chlorophenyl)-3-[(2S)-1-hydroxybutan-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-chlorophenyl)-3-[(2S)-1-hydroxybutan-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(Cl)cc2)N(C(CC)CO)C(=O)[C@H]13.

What is the InChIKey of (5S,6S,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-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 MWHDTSORNHPYPO-XSOFOAMASA-N. The full InChI is InChI=1S/C29H37BrClN3O4S/c1-5-13-32(14-6-2)26(36)22-23-27(37)34(19(8-4)17-35)25(29(23)16-21(30)24(22)39-29)28(38)33(15-7-3)20-11-9-18(31)10-12-20/h5,7,9-12,19,21-25,35H,1,3,6,8,13-17H2,2,4H3/t19?,21?,22-,23+,24-,25?,29?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-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-chlorophenyl)-3-[(2S)-1-hydroxybutan-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 639.06 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-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 23841735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).