(E)-5-[[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzoxazol-2-yl)hept-6-en-2-yl]-(naphthalen-2-ylmethyl)amino]-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopent-3-enoic acid

C42H42N2O9 — CID 70147515

IUPAC(E)-5-[[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzoxazol-2-yl)hept-6-en-2-yl]-(naphthalen-2-ylmethyl)amino]-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopent-3-enoic acid
SMILESCC(C(CCC=Cc1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)/C(O)=C(/CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C42H42N2O9/c1-26(31(30-19-20-35-36(22-30)51-25-50-35)13-7-10-16-37-43-33-14-8-9-15-34(33)52-37)44(24-27-17-18-28-11-5-6-12-29(28)21-27)40(48)39(47)32(23-38(45)46)41(49)53-42(2,3)4/h5-6,8-12,14-22,26,31,47H,7,13,23-25H2,1-4H3,(H,45,46)/b16-10?,39-32+
InChIKeyAGMKSCLMZJTOCX-UBGHMOBOSA-N
MW718.80 g/mol
LogP8.33
Rot. Bonds13

About (E)-5-[[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzoxazol-2-yl)hept-6-en-2-yl]-(naphthalen-2-ylmethyl)amino]-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopent-3-enoic acid

(E)-5-[[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzoxazol-2-yl)hept-6-en-2-yl]-(naphthalen-2-ylmethyl)amino]-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopent-3-enoic acid (PubChem CID 70147515) has the molecular formula C42H42N2O9 and a molecular weight of 718.80 g/mol. Its IUPAC name is (E)-5-[[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzoxazol-2-yl)hept-6-en-2-yl]-(naphthalen-2-ylmethyl)amino]-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopent-3-enoic acid.

Molecular Properties

Compound Name(E)-5-[[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzoxazol-2-yl)hept-6-en-2-yl]-(naphthalen-2-ylmethyl)amino]-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopent-3-enoic acid
PubChem CID70147515
Molecular FormulaC42H42N2O9
Molecular Weight718.80 g/mol
Exact Mass718.29
IUPAC Name(E)-5-[[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzoxazol-2-yl)hept-6-en-2-yl]-(naphthalen-2-ylmethyl)amino]-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopent-3-enoic acid
SMILESCC(C(CCC=Cc1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)/C(O)=C(/CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C42H42N2O9/c1-26(31(30-19-20-35-36(22-30)51-25-50-35)13-7-10-16-37-43-33-14-8-9-15-34(33)52-37)44(24-27-17-18-28-11-5-6-12-29(28)21-27)40(48)39(47)32(23-38(45)46)41(49)53-42(2,3)4/h5-6,8-12,14-22,26,31,47H,7,13,23-25H2,1-4H3,(H,45,46)/b16-10?,39-32+
InChIKeyAGMKSCLMZJTOCX-UBGHMOBOSA-N
XLogP8.33
TPSA148.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.80
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzoxazol-2-yl)hept-6-en-2-yl]-(naphthalen-2-ylmethyl)amino]-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopent-3-enoic acid?
The IUPAC name of (E)-5-[[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzoxazol-2-yl)hept-6-en-2-yl]-(naphthalen-2-ylmethyl)amino]-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopent-3-enoic acid (CID 70147515) is (E)-5-[[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzoxazol-2-yl)hept-6-en-2-yl]-(naphthalen-2-ylmethyl)amino]-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopent-3-enoic acid.
What is the SMILES notation for (E)-5-[[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzoxazol-2-yl)hept-6-en-2-yl]-(naphthalen-2-ylmethyl)amino]-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopent-3-enoic acid?
The canonical SMILES for (E)-5-[[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzoxazol-2-yl)hept-6-en-2-yl]-(naphthalen-2-ylmethyl)amino]-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopent-3-enoic acid is CC(C(CCC=Cc1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)/C(O)=C(/CC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (E)-5-[[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzoxazol-2-yl)hept-6-en-2-yl]-(naphthalen-2-ylmethyl)amino]-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopent-3-enoic acid?
The InChIKey is AGMKSCLMZJTOCX-UBGHMOBOSA-N. The full InChI is InChI=1S/C42H42N2O9/c1-26(31(30-19-20-35-36(22-30)51-25-50-35)13-7-10-16-37-43-33-14-8-9-15-34(33)52-37)44(24-27-17-18-28-11-5-6-12-29(28)21-27)40(48)39(47)32(23-38(45)46)41(49)53-42(2,3)4/h5-6,8-12,14-22,26,31,47H,7,13,23-25H2,1-4H3,(H,45,46)/b16-10?,39-32+.
What are the key properties of (E)-5-[[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzoxazol-2-yl)hept-6-en-2-yl]-(naphthalen-2-ylmethyl)amino]-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopent-3-enoic acid?
(E)-5-[[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzoxazol-2-yl)hept-6-en-2-yl]-(naphthalen-2-ylmethyl)amino]-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopent-3-enoic acid has a molecular weight of 718.80 g/mol, XLogP of 8.33, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[[3-(1,3-benzodioxol-5-yl)-7-(1,3-benzoxazol-2-yl)hept-6-en-2-yl]-(naphthalen-2-ylmethyl)amino]-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopent-3-enoic acid is sourced from PubChem (CID 70147515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).