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

C49H81N9O5 — CID 163164470

IUPAC[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-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]1COC(=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)CC3CCC(N)NC3)C1C2=O
InChIInChI=1S/C49H81N9O5/c1-7-54-38-23-33-12-9-8-11-32(33)22-36(38)28-62-45(61)49-44(60)42-35(26-47(3,4)25-31-15-16-40(50)56-27-31)13-10-14-37(42)43(59)48(49,63-49)19-17-30(2)21-39(58-46(51)53-6)34-18-20-55-41(24-34)57-29-52-5/h9,12,17,23,31-32,34-42,52,54-57H,7-8,10-11,13-16,18-22,24-29,50H2,1-6H3,(H3,51,53,58)/t31?,32-,34?,35?,36-,37?,38-,39+,40?,41?,42?,48-,49-/m0/s1
InChIKeyOEERJIRKRRADHE-UMYMBPRESA-N
MW876.24 g/mol
LogP3.92
Rot. Bonds18

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

[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163164470) has the molecular formula C49H81N9O5 and a molecular weight of 876.24 g/mol. Its IUPAC name is [(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

Compound Name[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID163164470
Molecular FormulaC49H81N9O5
Molecular Weight876.24 g/mol
Exact Mass875.64
IUPAC Name[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-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]1COC(=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)CC3CCC(N)NC3)C1C2=O
InChIInChI=1S/C49H81N9O5/c1-7-54-38-23-33-12-9-8-11-32(33)22-36(38)28-62-45(61)49-44(60)42-35(26-47(3,4)25-31-15-16-40(50)56-27-31)13-10-14-37(42)43(59)48(49,63-49)19-17-30(2)21-39(58-46(51)53-6)34-18-20-55-41(24-34)57-29-52-5/h9,12,17,23,31-32,34-42,52,54-57H,7-8,10-11,13-16,18-22,24-29,50H2,1-6H3,(H3,51,53,58)/t31?,32-,34?,35?,36-,37?,38-,39+,40?,41?,42?,48-,49-/m0/s1
InChIKeyOEERJIRKRRADHE-UMYMBPRESA-N
XLogP3.92
TPSA209.55 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.24
LogP ≤ 53.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The IUPAC name of [(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (CID 163164470) is [(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.
What is the SMILES notation for [(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The canonical SMILES for [(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-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]1COC(=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)CC3CCC(N)NC3)C1C2=O.
What is the InChIKey of [(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The InChIKey is OEERJIRKRRADHE-UMYMBPRESA-N. The full InChI is InChI=1S/C49H81N9O5/c1-7-54-38-23-33-12-9-8-11-32(33)22-36(38)28-62-45(61)49-44(60)42-35(26-47(3,4)25-31-15-16-40(50)56-27-31)13-10-14-37(42)43(59)48(49,63-49)19-17-30(2)21-39(58-46(51)53-6)34-18-20-55-41(24-34)57-29-52-5/h9,12,17,23,31-32,34-42,52,54-57H,7-8,10-11,13-16,18-22,24-29,50H2,1-6H3,(H3,51,53,58)/t31?,32-,34?,35?,36-,37?,38-,39+,40?,41?,42?,48-,49-/m0/s1.
What are the key properties of [(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 876.24 g/mol, XLogP of 3.92, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-3-[3-(6-aminopiperidin-3-yl)-2,2-dimethylpropyl]-7a-[(5R)-3-methyl-5-[2-(methylaminomethylamino)piperidin-4-yl]-5-[(N'-methylcarbamimidoyl)amino]pent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163164470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).