methyl 3-[2-[(2R)-1-[[5-[3-(cyclobutadienyl)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-oxopropyl]-2-methylphenyl]methyl-methylamino]butan-2-yl]oxy-3-pyridinyl]prop-2-enoate

C38H45N5O4 — CID 144867449

IUPACmethyl 3-[2-[(2R)-1-[[5-[3-(cyclobutadienyl)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-oxopropyl]-2-methylphenyl]methyl-methylamino]butan-2-yl]oxy-3-pyridinyl]prop-2-enoate
SMILES[H]/N=N/c1c(NCC)ccc(C(CC(=O)C2=CC=C2)c2ccc(C)c(CN(C)C[C@@H](CC)Oc3ncccc3C=CC(=O)OC)c2)c1C
InChIInChI=1S/C38H45N5O4/c1-7-31(47-38-28(13-10-20-41-38)16-19-36(45)46-6)24-43(5)23-30-21-29(15-14-25(30)3)33(22-35(44)27-11-9-12-27)32-17-18-34(40-8-2)37(42-39)26(32)4/h9-21,31,33,39-40H,7-8,22-24H2,1-6H3/b19-16?,42-39+/t31-,33?/m1/s1
InChIKeyMSVHNLHEMGWTBY-DBJKSWDISA-N
MW635.81 g/mol
LogP7.86
Rot. Bonds17

About methyl 3-[2-[(2R)-1-[[5-[3-(cyclobutadienyl)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-oxopropyl]-2-methylphenyl]methyl-methylamino]butan-2-yl]oxy-3-pyridinyl]prop-2-enoate

methyl 3-[2-[(2R)-1-[[5-[3-(cyclobutadienyl)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-oxopropyl]-2-methylphenyl]methyl-methylamino]butan-2-yl]oxy-3-pyridinyl]prop-2-enoate (PubChem CID 144867449) has the molecular formula C38H45N5O4 and a molecular weight of 635.81 g/mol. Its IUPAC name is methyl 3-[2-[(2R)-1-[[5-[3-(cyclobutadienyl)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-oxopropyl]-2-methylphenyl]methyl-methylamino]butan-2-yl]oxy-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2R)-1-[[5-[3-(cyclobutadienyl)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-oxopropyl]-2-methylphenyl]methyl-methylamino]butan-2-yl]oxy-3-pyridinyl]prop-2-enoate
PubChem CID144867449
Molecular FormulaC38H45N5O4
Molecular Weight635.81 g/mol
Exact Mass635.35
IUPAC Namemethyl 3-[2-[(2R)-1-[[5-[3-(cyclobutadienyl)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-oxopropyl]-2-methylphenyl]methyl-methylamino]butan-2-yl]oxy-3-pyridinyl]prop-2-enoate
SMILES[H]/N=N/c1c(NCC)ccc(C(CC(=O)C2=CC=C2)c2ccc(C)c(CN(C)C[C@@H](CC)Oc3ncccc3C=CC(=O)OC)c2)c1C
InChIInChI=1S/C38H45N5O4/c1-7-31(47-38-28(13-10-20-41-38)16-19-36(45)46-6)24-43(5)23-30-21-29(15-14-25(30)3)33(22-35(44)27-11-9-12-27)32-17-18-34(40-8-2)37(42-39)26(32)4/h9-21,31,33,39-40H,7-8,22-24H2,1-6H3/b19-16?,42-39+/t31-,33?/m1/s1
InChIKeyMSVHNLHEMGWTBY-DBJKSWDISA-N
XLogP7.86
TPSA116.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.81
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[2-[(2R)-1-[[5-[3-(cyclobutadienyl)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-oxopropyl]-2-methylphenyl]methyl-methylamino]butan-2-yl]oxy-3-pyridinyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2R)-1-[[5-[3-(cyclobutadienyl)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-oxopropyl]-2-methylphenyl]methyl-methylamino]butan-2-yl]oxy-3-pyridinyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-[(2R)-1-[[5-[3-(cyclobutadienyl)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-oxopropyl]-2-methylphenyl]methyl-methylamino]butan-2-yl]oxy-3-pyridinyl]prop-2-enoate (CID 144867449) is methyl 3-[2-[(2R)-1-[[5-[3-(cyclobutadienyl)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-oxopropyl]-2-methylphenyl]methyl-methylamino]butan-2-yl]oxy-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-[(2R)-1-[[5-[3-(cyclobutadienyl)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-oxopropyl]-2-methylphenyl]methyl-methylamino]butan-2-yl]oxy-3-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-[(2R)-1-[[5-[3-(cyclobutadienyl)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-oxopropyl]-2-methylphenyl]methyl-methylamino]butan-2-yl]oxy-3-pyridinyl]prop-2-enoate is [H]/N=N/c1c(NCC)ccc(C(CC(=O)C2=CC=C2)c2ccc(C)c(CN(C)C[C@@H](CC)Oc3ncccc3C=CC(=O)OC)c2)c1C.
What is the InChIKey of methyl 3-[2-[(2R)-1-[[5-[3-(cyclobutadienyl)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-oxopropyl]-2-methylphenyl]methyl-methylamino]butan-2-yl]oxy-3-pyridinyl]prop-2-enoate?
The InChIKey is MSVHNLHEMGWTBY-DBJKSWDISA-N. The full InChI is InChI=1S/C38H45N5O4/c1-7-31(47-38-28(13-10-20-41-38)16-19-36(45)46-6)24-43(5)23-30-21-29(15-14-25(30)3)33(22-35(44)27-11-9-12-27)32-17-18-34(40-8-2)37(42-39)26(32)4/h9-21,31,33,39-40H,7-8,22-24H2,1-6H3/b19-16?,42-39+/t31-,33?/m1/s1.
What are the key properties of methyl 3-[2-[(2R)-1-[[5-[3-(cyclobutadienyl)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-oxopropyl]-2-methylphenyl]methyl-methylamino]butan-2-yl]oxy-3-pyridinyl]prop-2-enoate?
methyl 3-[2-[(2R)-1-[[5-[3-(cyclobutadienyl)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-oxopropyl]-2-methylphenyl]methyl-methylamino]butan-2-yl]oxy-3-pyridinyl]prop-2-enoate has a molecular weight of 635.81 g/mol, XLogP of 7.86, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2R)-1-[[5-[3-(cyclobutadienyl)-1-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-oxopropyl]-2-methylphenyl]methyl-methylamino]butan-2-yl]oxy-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 144867449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).