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

C39H50Cl2N4O6 — CID 166863924

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

2-[[2-[4-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl-(5,6-dihydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid (PubChem CID 166863924) has the molecular formula C39H50Cl2N4O6 and a molecular weight of 741.76 g/mol. Its IUPAC name is 2-[[2-[4-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl-(5,6-dihydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl-(5,6-dihydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid
• PubChem CID: 166863924
• Molecular Formula: C39H50Cl2N4O6
• Molecular Weight: 741.76 g/mol
• Exact Mass: 740.31
• IUPAC Name: 2-[[2-[4-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl-(5,6-dihydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid
• SMILES: CN(CC(=O)O)CC(=O)N(CCCCc1cc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)CCCCC(O)CO
• InChI: InChI=1S/C39H50Cl2N4O6/c1-44(25-38(49)50)24-37(48)45(19-7-5-9-29(47)26-46)18-6-4-8-27-20-35(41)28(21-34(27)40)22-43-39(15-16-39)33-23-42-17-14-31(33)32-10-2-3-11-36(32)51-30-12-13-30/h2-3,10-11,14,17,20-21,23,29-30,43,46-47H,4-9,12-13,15-16,18-19,22,24-26H2,1H3,(H,49,50)
• InChIKey: PUILSMSNDHSXRW-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 135.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.76
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl-(5,6-dihydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid?

The IUPAC name of 2-[[2-[4-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl-(5,6-dihydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid (CID 166863924) is 2-[[2-[4-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl-(5,6-dihydroxyhexyl)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]amino]methyl]phenyl]butyl-(5,6-dihydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid?

The canonical SMILES for 2-[[2-[4-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl-(5,6-dihydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid is CN(CC(=O)O)CC(=O)N(CCCCc1cc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)CCCCC(O)CO.

What is the InChIKey of 2-[[2-[4-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl-(5,6-dihydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid?

The InChIKey is PUILSMSNDHSXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50Cl2N4O6/c1-44(25-38(49)50)24-37(48)45(19-7-5-9-29(47)26-46)18-6-4-8-27-20-35(41)28(21-34(27)40)22-43-39(15-16-39)33-23-42-17-14-31(33)32-10-2-3-11-36(32)51-30-12-13-30/h2-3,10-11,14,17,20-21,23,29-30,43,46-47H,4-9,12-13,15-16,18-19,22,24-26H2,1H3,(H,49,50).

What are the key properties of 2-[[2-[4-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl-(5,6-dihydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid?

2-[[2-[4-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl-(5,6-dihydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid has a molecular weight of 741.76 g/mol, XLogP of 6.07, 22 rotatable bonds, 4 hydrogen bond donors, and 8 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]amino]methyl]phenyl]butyl-(5,6-dihydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid is sourced from PubChem (CID 166863924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).