methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

C29H38N4O10 — CID 6671586

IUPACmethyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCCO[C@H]1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=C[C@@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCOCCOCCO
InChIInChI=1S/C29H38N4O10/c1-3-42-29-23(10-14-40-16-17-41-15-13-34)24(20-4-6-21(7-5-20)28(36)39-2)18-25(43-29)27(35)31-12-11-30-26-9-8-22(19-32-26)33(37)38/h4-9,18-19,23-24,29,34H,3,10-17H2,1-2H3,(H,30,32)(H,31,35)/t23-,24-,29-/m0/s1
InChIKeyHRNZUQYUGUQWCH-MOMDTQCHSA-N
MW602.64 g/mol
LogP2.40
Rot. Bonds18

About methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6671586) has the molecular formula C29H38N4O10 and a molecular weight of 602.64 g/mol. Its IUPAC name is methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
PubChem CID6671586
Molecular FormulaC29H38N4O10
Molecular Weight602.64 g/mol
Exact Mass602.26
IUPAC Namemethyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCCO[C@H]1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=C[C@@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCOCCOCCO
InChIInChI=1S/C29H38N4O10/c1-3-42-29-23(10-14-40-16-17-41-15-13-34)24(20-4-6-21(7-5-20)28(36)39-2)18-25(43-29)27(35)31-12-11-30-26-9-8-22(19-32-26)33(37)38/h4-9,18-19,23-24,29,34H,3,10-17H2,1-2H3,(H,30,32)(H,31,35)/t23-,24-,29-/m0/s1
InChIKeyHRNZUQYUGUQWCH-MOMDTQCHSA-N
XLogP2.40
TPSA180.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.64
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The IUPAC name of methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6671586) is methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is CCO[C@H]1OC(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)=C[C@@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCOCCOCCO.
What is the InChIKey of methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The InChIKey is HRNZUQYUGUQWCH-MOMDTQCHSA-N. The full InChI is InChI=1S/C29H38N4O10/c1-3-42-29-23(10-14-40-16-17-41-15-13-34)24(20-4-6-21(7-5-20)28(36)39-2)18-25(43-29)27(35)31-12-11-30-26-9-8-22(19-32-26)33(37)38/h4-9,18-19,23-24,29,34H,3,10-17H2,1-2H3,(H,30,32)(H,31,35)/t23-,24-,29-/m0/s1.
What are the key properties of methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 602.64 g/mol, XLogP of 2.40, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-[(5-nitro-2-pyridinyl)amino]ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6671586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).