(5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-2-N-naphthalen-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

C35H45N3O4S — CID 23897341

About (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-2-N-naphthalen-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,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-2-N-naphthalen-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 23897341) has the molecular formula C35H45N3O4S and a molecular weight of 603.83 g/mol. Its IUPAC name is (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-2-N-naphthalen-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,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-2-N-naphthalen-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: 23897341
• Molecular Formula: C35H45N3O4S
• Molecular Weight: 603.83 g/mol
• Exact Mass: 603.31
• IUPAC Name: (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-2-N-naphthalen-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]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@@]1(C)S3
• InChI: InChI=1S/C35H45N3O4S/c1-7-18-36(19-8-2)31(40)28-29-32(41)38(27(22-39)23(4)5)30(35(29)17-16-34(28,6)43-35)33(42)37(20-9-3)26-15-14-24-12-10-11-13-25(24)21-26/h7,9-15,21,23,27-30,39H,1,3,8,16-20,22H2,2,4-6H3/t27-,28-,29-,30?,34+,35?/m0/s1
• InChIKey: MZYWPOWUGLXLRV-RUTHKKCISA-N
• XLogP: 5.28
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.83
LogP ≤ 5	5.28
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)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-2-N-naphthalen-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,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-2-N-naphthalen-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 23897341) is (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-2-N-naphthalen-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,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-2-N-naphthalen-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,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-2-N-naphthalen-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]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@@]1(C)S3.

What is the InChIKey of (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-2-N-naphthalen-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 MZYWPOWUGLXLRV-RUTHKKCISA-N. The full InChI is InChI=1S/C35H45N3O4S/c1-7-18-36(19-8-2)31(40)28-29-32(41)38(27(22-39)23(4)5)30(35(29)17-16-34(28,6)43-35)33(42)37(20-9-3)26-15-14-24-12-10-11-13-25(24)21-26/h7,9-15,21,23,27-30,39H,1,3,8,16-20,22H2,2,4-6H3/t27-,28-,29-,30?,34+,35?/m0/s1.

What are the key properties of (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-2-N-naphthalen-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,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-2-N-naphthalen-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 603.83 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-2-N-naphthalen-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 23897341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).