4-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobutanoic acid

C38H46Cl2N2O10 — CID 129241551

IUPAC4-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C38H46Cl2N2O10/c39-29-18-24(22-51-38(13-14-38)28-19-41-15-12-26(28)27-6-1-2-7-33(27)52-25-8-9-25)30(40)17-23(29)5-3-4-16-42(34(46)10-11-35(47)48)20-31(44)36(49)37(50)32(45)21-43/h1-2,6-7,12,15,17-19,25,31-32,36-37,43-45,49-50H,3-5,8-11,13-14,16,20-22H2,(H,47,48)/t31-,32+,36+,37+/m0/s1
InChIKeyFLFSOUNIZIBQBM-AVLAUPAXSA-N
MW761.70 g/mol
LogP4.25
Rot. Bonds21

About 4-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobutanoic acid

4-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobutanoic acid (PubChem CID 129241551) has the molecular formula C38H46Cl2N2O10 and a molecular weight of 761.70 g/mol. Its IUPAC name is 4-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobutanoic acid
PubChem CID129241551
Molecular FormulaC38H46Cl2N2O10
Molecular Weight761.70 g/mol
Exact Mass760.25
IUPAC Name4-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C38H46Cl2N2O10/c39-29-18-24(22-51-38(13-14-38)28-19-41-15-12-26(28)27-6-1-2-7-33(27)52-25-8-9-25)30(40)17-23(29)5-3-4-16-42(34(46)10-11-35(47)48)20-31(44)36(49)37(50)32(45)21-43/h1-2,6-7,12,15,17-19,25,31-32,36-37,43-45,49-50H,3-5,8-11,13-14,16,20-22H2,(H,47,48)/t31-,32+,36+,37+/m0/s1
InChIKeyFLFSOUNIZIBQBM-AVLAUPAXSA-N
XLogP4.25
TPSA190.11 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.70
LogP ≤ 54.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobutanoic acid (CID 129241551) is 4-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 4-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobutanoic acid?
The InChIKey is FLFSOUNIZIBQBM-AVLAUPAXSA-N. The full InChI is InChI=1S/C38H46Cl2N2O10/c39-29-18-24(22-51-38(13-14-38)28-19-41-15-12-26(28)27-6-1-2-7-33(27)52-25-8-9-25)30(40)17-23(29)5-3-4-16-42(34(46)10-11-35(47)48)20-31(44)36(49)37(50)32(45)21-43/h1-2,6-7,12,15,17-19,25,31-32,36-37,43-45,49-50H,3-5,8-11,13-14,16,20-22H2,(H,47,48)/t31-,32+,36+,37+/m0/s1.
What are the key properties of 4-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobutanoic acid?
4-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobutanoic acid has a molecular weight of 761.70 g/mol, XLogP of 4.25, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 129241551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).