(5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C34H47N3O4S — CID 23841456

About (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-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)-6-N-benzyl-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-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 23841456) has the molecular formula C34H47N3O4S and a molecular weight of 593.83 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-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)-6-N-benzyl-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-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: 23841456
• Molecular Formula: C34H47N3O4S
• Molecular Weight: 593.83 g/mol
• Exact Mass: 593.33
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-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(Cc1ccccc1)C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)C2CCCCC2)N([C@@H](CC)CO)C(=O)[C@H]13
• InChI: InChI=1S/C34H47N3O4S/c1-5-18-35(21-24-14-10-8-11-15-24)31(39)28-27-20-23(4)34(42-27)29(28)32(40)37(25(7-3)22-38)30(34)33(41)36(19-6-2)26-16-12-9-13-17-26/h5-6,8,10-11,14-15,23,25-30,38H,1-2,7,9,12-13,16-22H2,3-4H3/t23?,25-,27-,28+,29-,30?,34?/m0/s1
• InChIKey: DERATWRAKLUDLU-YJHAYADISA-N
• XLogP: 4.66
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.83
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-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)-6-N-benzyl-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-9-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 23841456) is (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-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)-6-N-benzyl-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-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)-6-N-benzyl-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-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(Cc1ccccc1)C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)C2CCCCC2)N([C@@H](CC)CO)C(=O)[C@H]13.

What is the InChIKey of (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-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 DERATWRAKLUDLU-YJHAYADISA-N. The full InChI is InChI=1S/C34H47N3O4S/c1-5-18-35(21-24-14-10-8-11-15-24)31(39)28-27-20-23(4)34(42-27)29(28)32(40)37(25(7-3)22-38)30(34)33(41)36(19-6-2)26-16-12-9-13-17-26/h5-6,8,10-11,14-15,23,25-30,38H,1-2,7,9,12-13,16-22H2,3-4H3/t23?,25-,27-,28+,29-,30?,34?/m0/s1.

What are the key properties of (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-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)-6-N-benzyl-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-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 593.83 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-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 23841456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).