[(1S)-1-[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

C46H75N7O6 — CID 163158852

IUPAC[(1S)-1-[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCN[C@@H]1C=C2C=CCC[C@H]2C[C@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(CC=C(C)C[C@@H](N/C(N)=N/C)C1CCNC(NCNC)C1)C(=O)C1CCCC(CC(C)C)C1C2=O
InChIInChI=1S/C46H75N7O6/c1-7-50-37-25-31-13-9-8-12-30(31)24-35(37)38(16-11-21-54)58-43(57)46-42(56)40-33(22-28(2)3)14-10-15-34(40)41(55)45(46,59-46)19-17-29(4)23-36(53-44(47)49-6)32-18-20-51-39(26-32)52-27-48-5/h9,13,17,25,28,30,32-40,48,50-52,54H,7-8,10-12,14-16,18-24,26-27H2,1-6H3,(H3,47,49,53)/t30-,32?,33?,34?,35+,36+,37+,38-,39?,40?,45-,46-/m0/s1
InChIKeyOGJWHBXPHGEGFM-HNBWLUQRSA-N
MW822.15 g/mol
LogP4.02
Rot. Bonds19

About [(1S)-1-[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

[(1S)-1-[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163158852) has the molecular formula C46H75N7O6 and a molecular weight of 822.15 g/mol. Its IUPAC name is [(1S)-1-[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

Compound Name[(1S)-1-[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID163158852
Molecular FormulaC46H75N7O6
Molecular Weight822.15 g/mol
Exact Mass821.58
IUPAC Name[(1S)-1-[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCN[C@@H]1C=C2C=CCC[C@H]2C[C@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(CC=C(C)C[C@@H](N/C(N)=N/C)C1CCNC(NCNC)C1)C(=O)C1CCCC(CC(C)C)C1C2=O
InChIInChI=1S/C46H75N7O6/c1-7-50-37-25-31-13-9-8-12-30(31)24-35(37)38(16-11-21-54)58-43(57)46-42(56)40-33(22-28(2)3)14-10-15-34(40)41(55)45(46,59-46)19-17-29(4)23-36(53-44(47)49-6)32-18-20-51-39(26-32)52-27-48-5/h9,13,17,25,28,30,32-40,48,50-52,54H,7-8,10-12,14-16,18-24,26-27H2,1-6H3,(H3,47,49,53)/t30-,32?,33?,34?,35+,36+,37+,38-,39?,40?,45-,46-/m0/s1
InChIKeyOGJWHBXPHGEGFM-HNBWLUQRSA-N
XLogP4.02
TPSA191.73 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.15
LogP ≤ 54.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S)-1-[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The IUPAC name of [(1S)-1-[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (CID 163158852) is [(1S)-1-[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.
What is the SMILES notation for [(1S)-1-[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The canonical SMILES for [(1S)-1-[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is CCN[C@@H]1C=C2C=CCC[C@H]2C[C@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(CC=C(C)C[C@@H](N/C(N)=N/C)C1CCNC(NCNC)C1)C(=O)C1CCCC(CC(C)C)C1C2=O.
What is the InChIKey of [(1S)-1-[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The InChIKey is OGJWHBXPHGEGFM-HNBWLUQRSA-N. The full InChI is InChI=1S/C46H75N7O6/c1-7-50-37-25-31-13-9-8-12-30(31)24-35(37)38(16-11-21-54)58-43(57)46-42(56)40-33(22-28(2)3)14-10-15-34(40)41(55)45(46,59-46)19-17-29(4)23-36(53-44(47)49-6)32-18-20-51-39(26-32)52-27-48-5/h9,13,17,25,28,30,32-40,48,50-52,54H,7-8,10-12,14-16,18-24,26-27H2,1-6H3,(H3,47,49,53)/t30-,32?,33?,34?,35+,36+,37+,38-,39?,40?,45-,46-/m0/s1.
What are the key properties of [(1S)-1-[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
[(1S)-1-[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 822.15 g/mol, XLogP of 4.02, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]-4-hydroxybutyl] (1aS,7aR)-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163158852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).