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

About (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-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,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-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 23783135) has the molecular formula C29H39N3O4S and a molecular weight of 525.72 g/mol. Its IUPAC name is (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-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,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-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	23783135
Molecular Formula	C29H39N3O4S
Molecular Weight	525.72 g/mol
Exact Mass	525.27
IUPAC Name	(5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-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(C(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)C(C)CCC)N(CCO)C(=O)[C@H]13)c1ccccc1
InChI	InChI=1S/C29H39N3O4S/c1-5-11-20(4)30(16-6-2)28(36)25-29-15-14-22(37-29)23(24(29)27(35)32(25)18-19-33)26(34)31(17-7-3)21-12-9-8-10-13-21/h6-10,12-13,20,22-25,33H,2-3,5,11,14-19H2,1,4H3/t20?,22-,23+,24-,25?,29?/m0/s1
InChIKey	XNINYVAMIRJESS-DPKAFQLOSA-N
XLogP	3.49
TPSA	81.16 Å²
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-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,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-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 23783135) is (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-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,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-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,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-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(C(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)C(C)CCC)N(CCO)C(=O)[C@H]13)c1ccccc1.

What is the InChIKey of (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-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 XNINYVAMIRJESS-DPKAFQLOSA-N. The full InChI is InChI=1S/C29H39N3O4S/c1-5-11-20(4)30(16-6-2)28(36)25-29-15-14-22(37-29)23(24(29)27(35)32(25)18-19-33)26(34)31(17-7-3)21-12-9-8-10-13-21/h6-10,12-13,20,22-25,33H,2-3,5,11,14-19H2,1,4H3/t20?,22-,23+,24-,25?,29?/m0/s1.

What are the key properties of (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-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,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-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,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-N-pentan-2-yl-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 23783135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).