(5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-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

C26H40N4O5S — CID 25079505

About (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-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,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-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 25079505) has the molecular formula C26H40N4O5S and a molecular weight of 520.70 g/mol. Its IUPAC name is (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-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,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-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: 25079505
• Molecular Formula: C26H40N4O5S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.27
• IUPAC Name: (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-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(C)C(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@H]1S3
• InChI: InChI=1S/C26H40N4O5S/c1-5-9-27(4)23(32)20-19-7-8-26(36-19)21(20)24(33)30(18(3)17-31)22(26)25(34)29(10-6-2)12-11-28-13-15-35-16-14-28/h5-6,18-22,31H,1-2,7-17H2,3-4H3/t18-,19-,20+,21+,22?,26?/m1/s1
• InChIKey: SCWXAOVZNOEURR-DRTVZOMRSA-N
• XLogP: 0.45
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	0.45
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,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-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,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-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 25079505) is (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-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,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-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,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-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(C)C(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@H]1S3.

What is the InChIKey of (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-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 SCWXAOVZNOEURR-DRTVZOMRSA-N. The full InChI is InChI=1S/C26H40N4O5S/c1-5-9-27(4)23(32)20-19-7-8-26(36-19)21(20)24(33)30(18(3)17-31)22(26)25(34)29(10-6-2)12-11-28-13-15-35-16-14-28/h5-6,18-22,31H,1-2,7-17H2,3-4H3/t18-,19-,20+,21+,22?,26?/m1/s1.

What are the key properties of (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-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,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-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 520.70 g/mol, XLogP of 0.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-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 25079505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).