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

C38H49ClN4O8 — CID 129242730

IUPACN-(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
SMILESCC(CCCC(=O)N(CC(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C38H49ClN4O8/c1-23(5-4-8-35(48)43(21-34(40)47)20-31(45)36(49)37(50)32(46)22-44)24-9-12-30(39)25(17-24)18-42-38(14-15-38)29-19-41-16-13-27(29)28-6-2-3-7-33(28)51-26-10-11-26/h2-3,6-7,9,12-13,16-17,19,23,26,31-32,36-37,42,44-46,49-50H,4-5,8,10-11,14-15,18,20-22H2,1H3,(H2,40,47)/t23?,31-,32+,36+,37+/m0/s1
InChIKeyPGMTWTAPGFINHH-WJDVZFCSSA-N
MW725.28 g/mol
LogP2.75
Rot. Bonds20

About 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

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 (PubChem CID 129242730) has the molecular formula C38H49ClN4O8 and a molecular weight of 725.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID129242730
Molecular FormulaC38H49ClN4O8
Molecular Weight725.28 g/mol
Exact Mass724.32
IUPAC NameN-(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
SMILESCC(CCCC(=O)N(CC(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C38H49ClN4O8/c1-23(5-4-8-35(48)43(21-34(40)47)20-31(45)36(49)37(50)32(46)22-44)24-9-12-30(39)25(17-24)18-42-38(14-15-38)29-19-41-16-13-27(29)28-6-2-3-7-33(28)51-26-10-11-26/h2-3,6-7,9,12-13,16-17,19,23,26,31-32,36-37,42,44-46,49-50H,4-5,8,10-11,14-15,18,20-22H2,1H3,(H2,40,47)/t23?,31-,32+,36+,37+/m0/s1
InChIKeyPGMTWTAPGFINHH-WJDVZFCSSA-N
XLogP2.75
TPSA198.70 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.28
LogP ≤ 52.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

N-(2-amino-2-oxoethyl)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
CID 139424181
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
5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
CID 175607734
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-(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
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
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-[(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
(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
4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide
CID 139424228
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCCC(=O)N(CC(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of 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?
The InChIKey is PGMTWTAPGFINHH-WJDVZFCSSA-N. The full InChI is InChI=1S/C38H49ClN4O8/c1-23(5-4-8-35(48)43(21-34(40)47)20-31(45)36(49)37(50)32(46)22-44)24-9-12-30(39)25(17-24)18-42-38(14-15-38)29-19-41-16-13-27(29)28-6-2-3-7-33(28)51-26-10-11-26/h2-3,6-7,9,12-13,16-17,19,23,26,31-32,36-37,42,44-46,49-50H,4-5,8,10-11,14-15,18,20-22H2,1H3,(H2,40,47)/t23?,31-,32+,36+,37+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 725.28 g/mol, XLogP of 2.75, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129242730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).