(5S,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-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

C35H49N3O5S — CID 23841454

About (5S,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-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)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-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 23841454) has the molecular formula C35H49N3O5S and a molecular weight of 623.86 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-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)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-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: 23841454
• Molecular Formula: C35H49N3O5S
• Molecular Weight: 623.86 g/mol
• Exact Mass: 623.34
• IUPAC Name: (5S,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-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(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)c1ccc(OCC)cc1
• InChI: InChI=1S/C35H49N3O5S/c1-6-19-36(26-15-17-27(18-16-26)43-9-4)32(40)29-28-21-23(5)35(44-28)30(29)33(41)38(24(8-3)22-39)31(35)34(42)37(20-7-2)25-13-11-10-12-14-25/h6-7,15-18,23-25,28-31,39H,1-2,8-14,19-22H2,3-5H3/t23?,24-,28-,29+,30-,31?,35?/m0/s1
• InChIKey: XZEGPTQYJYCTAN-WIYIFJBCSA-N
• XLogP: 5.06
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.86
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-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)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-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 23841454) is (5S,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-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)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-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)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-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(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)c1ccc(OCC)cc1.

What is the InChIKey of (5S,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-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 XZEGPTQYJYCTAN-WIYIFJBCSA-N. The full InChI is InChI=1S/C35H49N3O5S/c1-6-19-36(26-15-17-27(18-16-26)43-9-4)32(40)29-28-21-23(5)35(44-28)30(29)33(41)38(24(8-3)22-39)31(35)34(42)37(20-7-2)25-13-11-10-12-14-25/h6-7,15-18,23-25,28-31,39H,1-2,8-14,19-22H2,3-5H3/t23?,24-,28-,29+,30-,31?,35?/m0/s1.

What are the key properties of (5S,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-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)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-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 623.86 g/mol, XLogP of 5.06, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-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 23841454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).