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

C42H56ClN3O8 — CID 129241578

IUPAC5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(4-hydroxycyclohexyl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
SMILESCC(CCCC(=O)N(C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C1CCC(O)CC1)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C42H56ClN3O8/c1-26(5-4-8-39(51)46(29-10-12-30(48)13-11-29)24-36(49)40(52)41(53)37(50)25-47)27-9-16-35(43)28(21-27)22-45-42(18-19-42)34-23-44-20-17-32(34)33-6-2-3-7-38(33)54-31-14-15-31/h2-3,6-7,9,16-17,20-21,23,26,29-31,36-37,40-41,45,47-50,52-53H,4-5,8,10-15,18-19,22,24-25H2,1H3/t26?,29?,30?,36-,37+,40+,41+/m1/s1
InChIKeyMBDJAQZGPCHIAL-RPDHNXFSSA-N
MW766.38 g/mol
LogP4.56
Rot. Bonds19

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

5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(4-hydroxycyclohexyl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide (PubChem CID 129241578) has the molecular formula C42H56ClN3O8 and a molecular weight of 766.38 g/mol. Its IUPAC name is 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(4-hydroxycyclohexyl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide.

Molecular Properties

Compound Name5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(4-hydroxycyclohexyl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
PubChem CID129241578
Molecular FormulaC42H56ClN3O8
Molecular Weight766.38 g/mol
Exact Mass765.38
IUPAC Name5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(4-hydroxycyclohexyl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
SMILESCC(CCCC(=O)N(C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C1CCC(O)CC1)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C42H56ClN3O8/c1-26(5-4-8-39(51)46(29-10-12-30(48)13-11-29)24-36(49)40(52)41(53)37(50)25-47)27-9-16-35(43)28(21-27)22-45-42(18-19-42)34-23-44-20-17-32(34)33-6-2-3-7-38(33)54-31-14-15-31/h2-3,6-7,9,16-17,20-21,23,26,29-31,36-37,40-41,45,47-50,52-53H,4-5,8,10-15,18-19,22,24-25H2,1H3/t26?,29?,30?,36-,37+,40+,41+/m1/s1
InChIKeyMBDJAQZGPCHIAL-RPDHNXFSSA-N
XLogP4.56
TPSA175.84 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.38
LogP ≤ 54.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(2R,4S,5S)-5-amino-2-[(2-chlorophenyl)methyl]-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-4-hydroxy-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide
CID 71038218
5-amino-2-[(2-chlorophenyl)methyl]-N-(6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl)-4-hydroxy-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide
CID 77865980
trans-(1R,2R)-1-[(2S,3S)-3-amino-2-hydroxy-4-[4-(6-methoxy-3-pyridinyl)phenyl]butyl]-2-(2-chlorophenyl)-N-[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 144198640
5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[2-(2-hydroxyethoxy)ethyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 129241533
(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(3-methoxypropyl)hexanamide
CID 129241534
(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-methylhexanamide
CID 129241538
(2S,3S,4R,5S)-N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-ylmethyl)hexanamide
CID 129241539
N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
CID 129241542
(2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-propylhexanamide
CID 129241545
6-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]methoxy]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide
CID 129241547
5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(2-hydroxyethyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 129241549
1-[1-[5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoyl]piperidin-4-yl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129241552

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(4-hydroxycyclohexyl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
The IUPAC name of 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(4-hydroxycyclohexyl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide (CID 129241578) is 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(4-hydroxycyclohexyl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide.
What is the SMILES notation for 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(4-hydroxycyclohexyl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
The canonical SMILES for 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(4-hydroxycyclohexyl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide is CC(CCCC(=O)N(C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C1CCC(O)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-(4-hydroxycyclohexyl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
The InChIKey is MBDJAQZGPCHIAL-RPDHNXFSSA-N. The full InChI is InChI=1S/C42H56ClN3O8/c1-26(5-4-8-39(51)46(29-10-12-30(48)13-11-29)24-36(49)40(52)41(53)37(50)25-47)27-9-16-35(43)28(21-27)22-45-42(18-19-42)34-23-44-20-17-32(34)33-6-2-3-7-38(33)54-31-14-15-31/h2-3,6-7,9,16-17,20-21,23,26,29-31,36-37,40-41,45,47-50,52-53H,4-5,8,10-15,18-19,22,24-25H2,1H3/t26?,29?,30?,36-,37+,40+,41+/m1/s1.
What are the key properties of 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(4-hydroxycyclohexyl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?
5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(4-hydroxycyclohexyl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide has a molecular weight of 766.38 g/mol, XLogP of 4.56, 19 rotatable bonds, 7 hydrogen bond donors, and 10 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-(4-hydroxycyclohexyl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide is sourced from PubChem (CID 129241578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).