(5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C33H46N4O5S — CID 23981403

About (5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-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-(3-hydroxypropyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-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 23981403) has the molecular formula C33H46N4O5S and a molecular weight of 610.82 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-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,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-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: 23981403
• Molecular Formula: C33H46N4O5S
• Molecular Weight: 610.82 g/mol
• Exact Mass: 610.32
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-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(CCN1CCOCC1)C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@@H]3CC(C)C12S3
• InChI: InChI=1S/C33H46N4O5S/c1-4-12-35(16-15-34-17-20-42-21-18-34)32(41)29-33-24(3)22-26(43-33)27(28(33)31(40)37(29)14-9-19-38)30(39)36(13-5-2)23-25-10-7-6-8-11-25/h4-8,10-11,24,26-29,38H,1-2,9,12-23H2,3H3/t24?,26-,27+,28-,29?,33?/m0/s1
• InChIKey: GBIKGOGJWNOJLR-IGLJTXPZSA-N
• XLogP: 2.27
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.82
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-hydroxypropyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-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,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23981403) is (5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-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,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-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,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-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(CCN1CCOCC1)C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@@H]3CC(C)C12S3.

What is the InChIKey of (5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-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 GBIKGOGJWNOJLR-IGLJTXPZSA-N. The full InChI is InChI=1S/C33H46N4O5S/c1-4-12-35(16-15-34-17-20-42-21-18-34)32(41)29-33-24(3)22-26(43-33)27(28(33)31(40)37(29)14-9-19-38)30(39)36(13-5-2)23-25-10-7-6-8-11-25/h4-8,10-11,24,26-29,38H,1-2,9,12-23H2,3H3/t24?,26-,27+,28-,29?,33?/m0/s1.

What are the key properties of (5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-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-(3-hydroxypropyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-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 610.82 g/mol, XLogP of 2.27, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-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 23981403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).