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

C39H49Cl2N3O10 — CID 139424156

IUPAC2-[[2-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)CC(=O)N(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C39H49Cl2N3O10/c1-43(21-36(49)50)20-35(48)44(19-32(46)37(51)38(52)33(47)22-45)15-5-4-6-24-16-31(41)25(17-30(24)40)23-53-39(12-13-39)29-18-42-14-11-27(29)28-7-2-3-8-34(28)54-26-9-10-26/h2-3,7-8,11,14,16-18,26,32-33,37-38,45-47,51-52H,4-6,9-10,12-13,15,19-23H2,1H3,(H,49,50)
InChIKeyBOSTZEHHHOGQLO-UHFFFAOYSA-N
MW790.74 g/mol
LogP3.41
Rot. Bonds22

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

2-[[2-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid (PubChem CID 139424156) has the molecular formula C39H49Cl2N3O10 and a molecular weight of 790.74 g/mol. Its IUPAC name is 2-[[2-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid
PubChem CID139424156
Molecular FormulaC39H49Cl2N3O10
Molecular Weight790.74 g/mol
Exact Mass789.28
IUPAC Name2-[[2-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)CC(=O)N(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C39H49Cl2N3O10/c1-43(21-36(49)50)20-35(48)44(19-32(46)37(51)38(52)33(47)22-45)15-5-4-6-24-16-31(41)25(17-30(24)40)23-53-39(12-13-39)29-18-42-14-11-27(29)28-7-2-3-8-34(28)54-26-9-10-26/h2-3,7-8,11,14,16-18,26,32-33,37-38,45-47,51-52H,4-6,9-10,12-13,15,19-23H2,1H3,(H,49,50)
InChIKeyBOSTZEHHHOGQLO-UHFFFAOYSA-N
XLogP3.41
TPSA193.35 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.74
LogP ≤ 53.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid (CID 139424156) is 2-[[2-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid is CN(CC(=O)O)CC(=O)N(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2-[[2-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid?
The InChIKey is BOSTZEHHHOGQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49Cl2N3O10/c1-43(21-36(49)50)20-35(48)44(19-32(46)37(51)38(52)33(47)22-45)15-5-4-6-24-16-31(41)25(17-30(24)40)23-53-39(12-13-39)29-18-42-14-11-27(29)28-7-2-3-8-34(28)54-26-9-10-26/h2-3,7-8,11,14,16-18,26,32-33,37-38,45-47,51-52H,4-6,9-10,12-13,15,19-23H2,1H3,(H,49,50).
What are the key properties of 2-[[2-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid?
2-[[2-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid has a molecular weight of 790.74 g/mol, XLogP of 3.41, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid is sourced from PubChem (CID 139424156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).