5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[2-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]piperazin-1-yl]ethyl]hexanamide

C44H61ClN6O8 — CID 129241776

IUPAC5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[2-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]piperazin-1-yl]ethyl]hexanamide
SMILESCC(CCCC(=O)NCCN1CCN(CC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C44H61ClN6O8/c1-29(5-4-8-40(55)47-17-18-50-19-21-51(22-20-50)27-41(56)48-26-37(53)42(57)43(58)38(54)28-52)30-9-12-36(45)31(23-30)24-49-44(14-15-44)35-25-46-16-13-33(35)34-6-2-3-7-39(34)59-32-10-11-32/h2-3,6-7,9,12-13,16,23,25,29,32,37-38,42-43,49,52-54,57-58H,4-5,8,10-11,14-15,17-22,24,26-28H2,1H3,(H,47,55)(H,48,56)/t29?,37-,38+,42+,43+/m0/s1
InChIKeyVXPXISWIWVLLEU-SAKDNCRVSA-N
MW837.46 g/mol
LogP2.28
Rot. Bonds23

About 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[2-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]piperazin-1-yl]ethyl]hexanamide

5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[2-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]piperazin-1-yl]ethyl]hexanamide (PubChem CID 129241776) has the molecular formula C44H61ClN6O8 and a molecular weight of 837.46 g/mol. Its IUPAC name is 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[2-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]piperazin-1-yl]ethyl]hexanamide.

Molecular Properties

Compound Name5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[2-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]piperazin-1-yl]ethyl]hexanamide
PubChem CID129241776
Molecular FormulaC44H61ClN6O8
Molecular Weight837.46 g/mol
Exact Mass836.42
IUPAC Name5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[2-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]piperazin-1-yl]ethyl]hexanamide
SMILESCC(CCCC(=O)NCCN1CCN(CC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C44H61ClN6O8/c1-29(5-4-8-40(55)47-17-18-50-19-21-51(22-20-50)27-41(56)48-26-37(53)42(57)43(58)38(54)28-52)30-9-12-36(45)31(23-30)24-49-44(14-15-44)35-25-46-16-13-33(35)34-6-2-3-7-39(34)59-32-10-11-32/h2-3,6-7,9,12-13,16,23,25,29,32,37-38,42-43,49,52-54,57-58H,4-5,8,10-11,14-15,17-22,24,26-28H2,1H3,(H,47,55)(H,48,56)/t29?,37-,38+,42+,43+/m0/s1
InChIKeyVXPXISWIWVLLEU-SAKDNCRVSA-N
XLogP2.28
TPSA199.98 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.46
LogP ≤ 52.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[2-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]piperazin-1-yl]ethyl]hexanamide with MolForge

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Related Compounds

6-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide
CID 175607758
5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride
CID 129242475
1-[(5R)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129242060
1-[(5S)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea
CID 129267186
N-(2-amino-2-oxoethyl)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 129242730
5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 129242140
N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide
CID 140792941
(2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide
CID 129241988
5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 129242472
1-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129241719
5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methylsulfonylpropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
CID 175607886
5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methoxypropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
CID 175607824

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[2-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]piperazin-1-yl]ethyl]hexanamide?
The IUPAC name of 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[2-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]piperazin-1-yl]ethyl]hexanamide (CID 129241776) is 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[2-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]piperazin-1-yl]ethyl]hexanamide.
What is the SMILES notation for 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[2-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]piperazin-1-yl]ethyl]hexanamide?
The canonical SMILES for 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[2-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]piperazin-1-yl]ethyl]hexanamide is CC(CCCC(=O)NCCN1CCN(CC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[2-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]piperazin-1-yl]ethyl]hexanamide?
The InChIKey is VXPXISWIWVLLEU-SAKDNCRVSA-N. The full InChI is InChI=1S/C44H61ClN6O8/c1-29(5-4-8-40(55)47-17-18-50-19-21-51(22-20-50)27-41(56)48-26-37(53)42(57)43(58)38(54)28-52)30-9-12-36(45)31(23-30)24-49-44(14-15-44)35-25-46-16-13-33(35)34-6-2-3-7-39(34)59-32-10-11-32/h2-3,6-7,9,12-13,16,23,25,29,32,37-38,42-43,49,52-54,57-58H,4-5,8,10-11,14-15,17-22,24,26-28H2,1H3,(H,47,55)(H,48,56)/t29?,37-,38+,42+,43+/m0/s1.
What are the key properties of 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[2-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]piperazin-1-yl]ethyl]hexanamide?
5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[2-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]piperazin-1-yl]ethyl]hexanamide has a molecular weight of 837.46 g/mol, XLogP of 2.28, 23 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[2-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]piperazin-1-yl]ethyl]hexanamide is sourced from PubChem (CID 129241776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).