8-ethoxy-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C27H40N2O9 — CID 89193903

IUPAC8-ethoxy-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCCOc1c2c(cc(OC)c1OC)CCC(C(=O)N[C@@H](CO)C(=O)NC(CC(C)C)C(=O)C1(CO)CO1)C2
InChIInChI=1S/C27H40N2O9/c1-6-37-22-18-10-17(8-7-16(18)11-21(35-4)23(22)36-5)25(33)29-20(12-30)26(34)28-19(9-15(2)3)24(32)27(13-31)14-38-27/h11,15,17,19-20,30-31H,6-10,12-14H2,1-5H3,(H,28,34)(H,29,33)/t17?,19?,20-,27?/m0/s1
InChIKeyCKPAJKAEFWOMST-TZWRADKKSA-N
MW536.62 g/mol
LogP0.55
Rot. Bonds14

About 8-ethoxy-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide

8-ethoxy-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 89193903) has the molecular formula C27H40N2O9 and a molecular weight of 536.62 g/mol. Its IUPAC name is 8-ethoxy-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name8-ethoxy-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID89193903
Molecular FormulaC27H40N2O9
Molecular Weight536.62 g/mol
Exact Mass536.27
IUPAC Name8-ethoxy-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCCOc1c2c(cc(OC)c1OC)CCC(C(=O)N[C@@H](CO)C(=O)NC(CC(C)C)C(=O)C1(CO)CO1)C2
InChIInChI=1S/C27H40N2O9/c1-6-37-22-18-10-17(8-7-16(18)11-21(35-4)23(22)36-5)25(33)29-20(12-30)26(34)28-19(9-15(2)3)24(32)27(13-31)14-38-27/h11,15,17,19-20,30-31H,6-10,12-14H2,1-5H3,(H,28,34)(H,29,33)/t17?,19?,20-,27?/m0/s1
InChIKeyCKPAJKAEFWOMST-TZWRADKKSA-N
XLogP0.55
TPSA155.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of 8-ethoxy-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 89193903) is 8-ethoxy-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for 8-ethoxy-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for 8-ethoxy-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide is CCOc1c2c(cc(OC)c1OC)CCC(C(=O)N[C@@H](CO)C(=O)NC(CC(C)C)C(=O)C1(CO)CO1)C2.
What is the InChIKey of 8-ethoxy-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is CKPAJKAEFWOMST-TZWRADKKSA-N. The full InChI is InChI=1S/C27H40N2O9/c1-6-37-22-18-10-17(8-7-16(18)11-21(35-4)23(22)36-5)25(33)29-20(12-30)26(34)28-19(9-15(2)3)24(32)27(13-31)14-38-27/h11,15,17,19-20,30-31H,6-10,12-14H2,1-5H3,(H,28,34)(H,29,33)/t17?,19?,20-,27?/m0/s1.
What are the key properties of 8-ethoxy-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
8-ethoxy-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 536.62 g/mol, XLogP of 0.55, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-N-[(2S)-3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 89193903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).