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

C29H39N3O4S — CID 23783431

About (5S,6S,7R)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-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-butyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23783431) has the molecular formula C29H39N3O4S and a molecular weight of 525.72 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-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-butyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23783431
• Molecular Formula: C29H39N3O4S
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.27
• IUPAC Name: (5S,6S,7R)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCCC)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@H]3CCC12S3
• InChI: InChI=1S/C29H39N3O4S/c1-5-8-18-30(16-6-2)28(36)25-29-15-14-22(37-29)23(24(29)27(35)32(25)20(4)19-33)26(34)31(17-7-3)21-12-10-9-11-13-21/h6-7,9-13,20,22-25,33H,2-3,5,8,14-19H2,1,4H3/t20-,22-,23+,24+,25?,29?/m1/s1
• InChIKey: INQCFQYVMFTLIC-QQNLCZSUSA-N
• XLogP: 3.49
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	3.49
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-butyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-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-butyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23783431) is (5S,6S,7R)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-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-butyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-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-butyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCCC)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@H]3CCC12S3.

What is the InChIKey of (5S,6S,7R)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is INQCFQYVMFTLIC-QQNLCZSUSA-N. The full InChI is InChI=1S/C29H39N3O4S/c1-5-8-18-30(16-6-2)28(36)25-29-15-14-22(37-29)23(24(29)27(35)32(25)20(4)19-33)26(34)31(17-7-3)21-12-10-9-11-13-21/h6-7,9-13,20,22-25,33H,2-3,5,8,14-19H2,1,4H3/t20-,22-,23+,24+,25?,29?/m1/s1.

What are the key properties of (5S,6S,7R)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-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-butyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-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 525.72 g/mol, XLogP of 3.49, 12 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-butyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-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 23783431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).