(5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-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

C34H43N3O4S — CID 23953124

About (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-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,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-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 23953124) has the molecular formula C34H43N3O4S and a molecular weight of 589.80 g/mol. Its IUPAC name is (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-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,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-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: 23953124
• Molecular Formula: C34H43N3O4S
• Molecular Weight: 589.80 g/mol
• Exact Mass: 589.30
• IUPAC Name: (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-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(C)C(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@@]1(C)S3
• InChI: InChI=1S/C34H43N3O4S/c1-7-17-35(6)30(39)27-28-31(40)37(26(21-38)19-22(3)4)29(34(28)16-15-33(27,5)42-34)32(41)36(18-8-2)25-14-13-23-11-9-10-12-24(23)20-25/h7-14,20,22,26-29,38H,1-2,15-19,21H2,3-6H3/t26-,27+,28+,29?,33-,34?/m1/s1
• InChIKey: JYNJHAKWRHDAFF-DKVVGICDSA-N
• XLogP: 4.89
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.80
LogP ≤ 5	4.89
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-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-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,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-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 23953124) is (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-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,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-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,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-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(C)C(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)CC(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-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-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 JYNJHAKWRHDAFF-DKVVGICDSA-N. The full InChI is InChI=1S/C34H43N3O4S/c1-7-17-35(6)30(39)27-28-31(40)37(26(21-38)19-22(3)4)29(34(28)16-15-33(27,5)42-34)32(41)36(18-8-2)25-14-13-23-11-9-10-12-24(23)20-25/h7-14,20,22,26-29,38H,1-2,15-19,21H2,3-6H3/t26-,27+,28+,29?,33-,34?/m1/s1.

What are the key properties of (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-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,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-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 589.80 g/mol, XLogP of 4.89, 11 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-4-methylpentan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-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 23953124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).