[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

C36H53N3O6 — CID 163117124

IUPAC[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-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(CO)=C(C)CCC1CCNC(N)C1)C(=O)C1CCCCC1C2=O
InChIInChI=1S/C36H53N3O6/c1-3-38-30-18-25-9-5-4-8-24(25)17-26(30)21-44-34(43)36-33(42)29-11-7-6-10-28(29)32(41)35(36,45-36)19-27(20-40)22(2)12-13-23-14-15-39-31(37)16-23/h5,9,18,23-24,26,28-31,38-40H,3-4,6-8,10-17,19-21,37H2,1-2H3/t23?,24-,26-,28?,29?,30-,31?,35-,36-/m0/s1
InChIKeyDDEOJDUGDMCYIL-GVQGQSNLSA-N
MW623.84 g/mol
LogP3.65
Rot. Bonds11

About [(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-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)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163117124) has the molecular formula C36H53N3O6 and a molecular weight of 623.84 g/mol. Its IUPAC name is [(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-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)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID163117124
Molecular FormulaC36H53N3O6
Molecular Weight623.84 g/mol
Exact Mass623.39
IUPAC Name[(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-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(CO)=C(C)CCC1CCNC(N)C1)C(=O)C1CCCCC1C2=O
InChIInChI=1S/C36H53N3O6/c1-3-38-30-18-25-9-5-4-8-24(25)17-26(30)21-44-34(43)36-33(42)29-11-7-6-10-28(29)32(41)35(36,45-36)19-27(20-40)22(2)12-13-23-14-15-39-31(37)16-23/h5,9,18,23-24,26,28-31,38-40H,3-4,6-8,10-17,19-21,37H2,1-2H3/t23?,24-,26-,28?,29?,30-,31?,35-,36-/m0/s1
InChIKeyDDEOJDUGDMCYIL-GVQGQSNLSA-N
XLogP3.65
TPSA143.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.84
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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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)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-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)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (CID 163117124) is [(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-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)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-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)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-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(CO)=C(C)CCC1CCNC(N)C1)C(=O)C1CCCCC1C2=O.
What is the InChIKey of [(2R,3S,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The InChIKey is DDEOJDUGDMCYIL-GVQGQSNLSA-N. The full InChI is InChI=1S/C36H53N3O6/c1-3-38-30-18-25-9-5-4-8-24(25)17-26(30)21-44-34(43)36-33(42)29-11-7-6-10-28(29)32(41)35(36,45-36)19-27(20-40)22(2)12-13-23-14-15-39-31(37)16-23/h5,9,18,23-24,26,28-31,38-40H,3-4,6-8,10-17,19-21,37H2,1-2H3/t23?,24-,26-,28?,29?,30-,31?,35-,36-/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)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-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)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 623.84 g/mol, XLogP of 3.65, 11 rotatable bonds, 4 hydrogen bond donors, and 9 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)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163117124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).