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

C29H45N3O4S — CID 25076879

About (5S,6S,7R)-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-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,6S,7R)-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-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 25076879) has the molecular formula C29H45N3O4S and a molecular weight of 531.76 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-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,6S,7R)-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-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: 25076879
• Molecular Formula: C29H45N3O4S
• Molecular Weight: 531.76 g/mol
• Exact Mass: 531.31
• IUPAC Name: (5S,6S,7R)-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-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)C(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@H]1S3
• InChI: InChI=1S/C29H45N3O4S/c1-6-15-30(5)26(34)23-22-13-14-29(37-22)24(23)27(35)32(21(18-33)17-19(3)4)25(29)28(36)31(16-7-2)20-11-9-8-10-12-20/h6-7,19-25,33H,1-2,8-18H2,3-5H3/t21-,22-,23+,24+,25?,29?/m1/s1
• InChIKey: DRPLRBHEBYXMEV-BPLATVECSA-N
• XLogP: 3.48
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.76
LogP ≤ 5	3.48
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,6S,7R)-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-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,6S,7R)-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-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 25076879) is (5S,6S,7R)-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-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,6S,7R)-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-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,6S,7R)-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-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)C(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@H]1S3.

What is the InChIKey of (5S,6S,7R)-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-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 DRPLRBHEBYXMEV-BPLATVECSA-N. The full InChI is InChI=1S/C29H45N3O4S/c1-6-15-30(5)26(34)23-22-13-14-29(37-22)24(23)27(35)32(21(18-33)17-19(3)4)25(29)28(36)31(16-7-2)20-11-9-8-10-12-20/h6-7,19-25,33H,1-2,8-18H2,3-5H3/t21-,22-,23+,24+,25?,29?/m1/s1.

What are the key properties of (5S,6S,7R)-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-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,6S,7R)-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-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 531.76 g/mol, XLogP of 3.48, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-cyclohexyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-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 25076879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).