N-[2-amino-1-(propanoylamino)ethyl]-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol;3,3-dimethylhept-1-yne;methane

C47H81N5O6S — CID 142559671

About N-[2-amino-1-(propanoylamino)ethyl]-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol;3,3-dimethylhept-1-yne;methane

N-[2-amino-1-(propanoylamino)ethyl]-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol;3,3-dimethylhept-1-yne;methane (PubChem CID 142559671) has the molecular formula C47H81N5O6S and a molecular weight of 844.26 g/mol. Its IUPAC name is N-[2-amino-1-(propanoylamino)ethyl]-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol;3,3-dimethylhept-1-yne;methane.

Molecular Properties

• Compound Name: N-[2-amino-1-(propanoylamino)ethyl]-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol;3,3-dimethylhept-1-yne;methane
• PubChem CID: 142559671
• Molecular Formula: C47H81N5O6S
• Molecular Weight: 844.26 g/mol
• Exact Mass: 843.59
• IUPAC Name: N-[2-amino-1-(propanoylamino)ethyl]-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol;3,3-dimethylhept-1-yne;methane
• SMILES: C.C#CC(C)(C)CCCC.CCC(=O)NC(CN)NC(=O)C1=C(C)CSC2C(NC=O)C(=O)N12.CCCCC1CCC2C3C(O)C(O)C4CCCCC4(C)C3CCC12C
• InChI: InChI=1S/C23H40O2.C14H21N5O4S.C9H16.CH4/c1-4-5-8-15-10-11-16-19-17(12-14-22(15,16)2)23(3)13-7-6-9-18(23)20(24)21(19)25;1-3-9(21)17-8(4-15)18-12(22)11-7(2)5-24-14-10(16-6-20)13(23)19(11)14;1-5-7-8-9(3,4)6-2;/h15-21,24-25H,4-14H2,1-3H3;6,8,10,14H,3-5,15H2,1-2H3,(H,16,20)(H,17,21)(H,18,22);2H,5,7-8H2,1,3-4H3;1H4
• InChIKey: GXIPMSMPBDOPBZ-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 174.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.26
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(propanoylamino)ethyl]-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol;3,3-dimethylhept-1-yne;methane?

The IUPAC name of N-[2-amino-1-(propanoylamino)ethyl]-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol;3,3-dimethylhept-1-yne;methane (CID 142559671) is N-[2-amino-1-(propanoylamino)ethyl]-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol;3,3-dimethylhept-1-yne;methane.

What is the SMILES notation for N-[2-amino-1-(propanoylamino)ethyl]-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol;3,3-dimethylhept-1-yne;methane?

The canonical SMILES for N-[2-amino-1-(propanoylamino)ethyl]-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol;3,3-dimethylhept-1-yne;methane is C.C#CC(C)(C)CCCC.CCC(=O)NC(CN)NC(=O)C1=C(C)CSC2C(NC=O)C(=O)N12.CCCCC1CCC2C3C(O)C(O)C4CCCCC4(C)C3CCC12C.

What is the InChIKey of N-[2-amino-1-(propanoylamino)ethyl]-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol;3,3-dimethylhept-1-yne;methane?

The InChIKey is GXIPMSMPBDOPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O2.C14H21N5O4S.C9H16.CH4/c1-4-5-8-15-10-11-16-19-17(12-14-22(15,16)2)23(3)13-7-6-9-18(23)20(24)21(19)25;1-3-9(21)17-8(4-15)18-12(22)11-7(2)5-24-14-10(16-6-20)13(23)19(11)14;1-5-7-8-9(3,4)6-2;/h15-21,24-25H,4-14H2,1-3H3;6,8,10,14H,3-5,15H2,1-2H3,(H,16,20)(H,17,21)(H,18,22);2H,5,7-8H2,1,3-4H3;1H4.

What are the key properties of N-[2-amino-1-(propanoylamino)ethyl]-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol;3,3-dimethylhept-1-yne;methane?

N-[2-amino-1-(propanoylamino)ethyl]-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol;3,3-dimethylhept-1-yne;methane has a molecular weight of 844.26 g/mol, XLogP of 6.86, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-1-(propanoylamino)ethyl]-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol;3,3-dimethylhept-1-yne;methane is sourced from PubChem (CID 142559671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).