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

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

(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23981363) has the molecular formula C29H42N4O5S and a molecular weight of 558.75 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	23981363
Molecular Formula	C29H42N4O5S
Molecular Weight	558.75 g/mol
Exact Mass	558.29
IUPAC Name	(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	CC1C[C@@H]2SC13C(C(=O)NCCN1CCOCC1)N(CCCCCO)C(=O)[C@@H]3[C@@H]2C(=O)NCc1ccccc1
InChI	InChI=1S/C29H42N4O5S/c1-20-18-22-23(26(35)31-19-21-8-4-2-5-9-21)24-28(37)33(11-6-3-7-15-34)25(29(20,24)39-22)27(36)30-10-12-32-13-16-38-17-14-32/h2,4-5,8-9,20,22-25,34H,3,6-7,10-19H2,1H3,(H,30,36)(H,31,35)/t20?,22-,23+,24-,25?,29?/m0/s1
InChIKey	MYBJIRKFWSGSBB-DPKAFQLOSA-N
XLogP	1.25
TPSA	111.21 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23981363) is (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-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-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC1C[C@@H]2SC13C(C(=O)NCCN1CCOCC1)N(CCCCCO)C(=O)[C@@H]3[C@@H]2C(=O)NCc1ccccc1.

What is the InChIKey of (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is MYBJIRKFWSGSBB-DPKAFQLOSA-N. The full InChI is InChI=1S/C29H42N4O5S/c1-20-18-22-23(26(35)31-19-21-8-4-2-5-9-21)24-28(37)33(11-6-3-7-15-34)25(29(20,24)39-22)27(36)30-10-12-32-13-16-38-17-14-32/h2,4-5,8-9,20,22-25,34H,3,6-7,10-19H2,1H3,(H,30,36)(H,31,35)/t20?,22-,23+,24-,25?,29?/m0/s1.

What are the key properties of (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 558.75 g/mol, XLogP of 1.25, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23981363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).