(5S,6S,7R)-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

About (5S,6S,7R)-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25092667) has the molecular formula C29H45N3O4S and a molecular weight of 531.76 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5S,6S,7R)-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	25092667
Molecular Formula	C29H45N3O4S
Molecular Weight	531.76 g/mol
Exact Mass	531.31
IUPAC Name	(5S,6S,7R)-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	C=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@H]1S3
InChI	InChI=1S/C29H45N3O4S/c1-4-16-30(17-5-2)26(34)23-22-14-15-29(37-22)24(23)27(35)32(19-10-11-20-33)25(29)28(36)31(18-6-3)21-12-8-7-9-13-21/h4,6,21-25,33H,1,3,5,7-20H2,2H3/t22-,23+,24+,25?,29?/m1/s1
InChIKey	OIVSYSWWNQFXNX-MZQLBTECSA-N
XLogP	3.62
TPSA	81.16 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	13
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.76
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25092667) is (5S,6S,7R)-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7R)-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@H]1S3.

What is the InChIKey of (5S,6S,7R)-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is OIVSYSWWNQFXNX-MZQLBTECSA-N. The full InChI is InChI=1S/C29H45N3O4S/c1-4-16-30(17-5-2)26(34)23-22-14-15-29(37-22)24(23)27(35)32(19-10-11-20-33)25(29)28(36)31(18-6-3)21-12-8-7-9-13-21/h4,6,21-25,33H,1,3,5,7-20H2,2H3/t22-,23+,24+,25?,29?/m1/s1.

What are the key properties of (5S,6S,7R)-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-2-N-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 531.76 g/mol, XLogP of 3.62, 13 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-cyclohexyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25092667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).