(5S,6R,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C35H51N3O4S — CID 23812684

About (5S,6R,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-pentan-2-yl-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-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23812684) has the molecular formula C35H51N3O4S and a molecular weight of 609.88 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-pentan-2-yl-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-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23812684
• Molecular Formula: C35H51N3O4S
• Molecular Weight: 609.88 g/mol
• Exact Mass: 609.36
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-pentan-2-yl-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]2CC(C)C3(S2)C(C(=O)N(CC=C)C(C)CCC)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@H]13
• InChI: InChI=1S/C35H51N3O4S/c1-8-15-25(7)37(19-10-3)34(42)31-35-24(6)20-28(43-35)29(30(35)33(41)38(31)27(22-39)23(5)11-4)32(40)36(18-9-2)21-26-16-13-12-14-17-26/h9-10,12-14,16-17,23-25,27-31,39H,2-3,8,11,15,18-22H2,1,4-7H3/t23-,24?,25?,27-,28-,29+,30-,31?,35?/m0/s1
• InChIKey: XSCAITJTRUUQHJ-ARNQJZRTSA-N
• XLogP: 5.15
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.88
LogP ≤ 5	5.15
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-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-pentan-2-yl-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-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23812684) is (5S,6R,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-pentan-2-yl-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-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-pentan-2-yl-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-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-pentan-2-yl-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]2CC(C)C3(S2)C(C(=O)N(CC=C)C(C)CCC)N([C@@H](CO)[C@@H](C)CC)C(=O)[C@H]13.

What is the InChIKey of (5S,6R,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is XSCAITJTRUUQHJ-ARNQJZRTSA-N. The full InChI is InChI=1S/C35H51N3O4S/c1-8-15-25(7)37(19-10-3)34(42)31-35-24(6)20-28(43-35)29(30(35)33(41)38(31)27(22-39)23(5)11-4)32(40)36(18-9-2)21-26-16-13-12-14-17-26/h9-10,12-14,16-17,23-25,27-31,39H,2-3,8,11,15,18-22H2,1,4-7H3/t23-,24?,25?,27-,28-,29+,30-,31?,35?/m0/s1.

What are the key properties of (5S,6R,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-pentan-2-yl-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-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-pentan-2-yl-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 609.88 g/mol, XLogP of 5.15, 15 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-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-pentan-2-yl-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 23812684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).