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

C33H45N3O4S — CID 23869309

About (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-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]-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 23869309) has the molecular formula C33H45N3O4S and a molecular weight of 579.81 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-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]-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: 23869309
• Molecular Formula: C33H45N3O4S
• Molecular Weight: 579.81 g/mol
• Exact Mass: 579.31
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-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]2CCC3(S2)C(C(=O)N(CC=C)C2CCCCC2)N([C@@H](CC)CO)C(=O)[C@H]13
• InChI: InChI=1S/C33H45N3O4S/c1-4-19-34(21-23-13-9-7-10-14-23)30(38)27-26-17-18-33(41-26)28(27)31(39)36(24(6-3)22-37)29(33)32(40)35(20-5-2)25-15-11-8-12-16-25/h4-5,7,9-10,13-14,24-29,37H,1-2,6,8,11-12,15-22H2,3H3/t24-,26-,27+,28-,29?,33?/m0/s1
• InChIKey: NJGCOSLGFJGRFJ-RWQZFFAWSA-N
• XLogP: 4.41
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.81
LogP ≤ 5	4.41
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]-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]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869309) is (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-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]-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]-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]2CCC3(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]-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 NJGCOSLGFJGRFJ-RWQZFFAWSA-N. The full InChI is InChI=1S/C33H45N3O4S/c1-4-19-34(21-23-13-9-7-10-14-23)30(38)27-26-17-18-33(41-26)28(27)31(39)36(24(6-3)22-37)29(33)32(40)35(20-5-2)25-15-11-8-12-16-25/h4-5,7,9-10,13-14,24-29,37H,1-2,6,8,11-12,15-22H2,3H3/t24-,26-,27+,28-,29?,33?/m0/s1.

What are the key properties of (5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-[(2S)-1-hydroxybutan-2-yl]-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]-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 579.81 g/mol, XLogP of 4.41, 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]-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 23869309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).