2-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid

C37H44Cl2N2O10 — CID 146402786

IUPAC2-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid
SMILESO=C(O)CN(CC(O)C(O)C(O)C(O)CO)C(=O)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl
InChIInChI=1S/C37H44Cl2N2O10/c38-28-16-23(21-50-37(12-13-37)27-17-40-14-11-25(27)26-6-2-3-7-32(26)51-24-9-10-24)29(39)15-22(28)5-1-4-8-33(45)41(19-34(46)47)18-30(43)35(48)36(49)31(44)20-42/h2-3,6-7,11,14-17,24,30-31,35-36,42-44,48-49H,1,4-5,8-10,12-13,18-21H2,(H,46,47)
InChIKeyMNCVSRRQHGJUOI-UHFFFAOYSA-N
MW747.67 g/mol
LogP3.86
Rot. Bonds20

About 2-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid

2-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid (PubChem CID 146402786) has the molecular formula C37H44Cl2N2O10 and a molecular weight of 747.67 g/mol. Its IUPAC name is 2-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid.

Molecular Properties

Compound Name2-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid
PubChem CID146402786
Molecular FormulaC37H44Cl2N2O10
Molecular Weight747.67 g/mol
Exact Mass746.24
IUPAC Name2-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid
SMILESO=C(O)CN(CC(O)C(O)C(O)C(O)CO)C(=O)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl
InChIInChI=1S/C37H44Cl2N2O10/c38-28-16-23(21-50-37(12-13-37)27-17-40-14-11-25(27)26-6-2-3-7-32(26)51-24-9-10-24)29(39)15-22(28)5-1-4-8-33(45)41(19-34(46)47)18-30(43)35(48)36(49)31(44)20-42/h2-3,6-7,11,14-17,24,30-31,35-36,42-44,48-49H,1,4-5,8-10,12-13,18-21H2,(H,46,47)
InChIKeyMNCVSRRQHGJUOI-UHFFFAOYSA-N
XLogP3.86
TPSA190.11 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.67
LogP ≤ 53.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid?
The IUPAC name of 2-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid (CID 146402786) is 2-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid.
What is the SMILES notation for 2-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid?
The canonical SMILES for 2-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid is O=C(O)CN(CC(O)C(O)C(O)C(O)CO)C(=O)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl.
What is the InChIKey of 2-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid?
The InChIKey is MNCVSRRQHGJUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44Cl2N2O10/c38-28-16-23(21-50-37(12-13-37)27-17-40-14-11-25(27)26-6-2-3-7-32(26)51-24-9-10-24)29(39)15-22(28)5-1-4-8-33(45)41(19-34(46)47)18-30(43)35(48)36(49)31(44)20-42/h2-3,6-7,11,14-17,24,30-31,35-36,42-44,48-49H,1,4-5,8-10,12-13,18-21H2,(H,46,47).
What are the key properties of 2-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid?
2-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid has a molecular weight of 747.67 g/mol, XLogP of 3.86, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl-(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid is sourced from PubChem (CID 146402786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).