N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide

C42H50N4O6 — CID 6673252

IUPACN'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
SMILESCOC[C@@H]1CCCN1C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)Nc4ccccc4N)c3)c2)O1
InChIInChI=1S/C42H50N4O6/c1-50-28-35-12-7-21-46(35)26-36-24-39(31-19-17-29(27-47)18-20-31)52-42(51-36)34-11-5-10-33(23-34)32-9-4-8-30(22-32)25-44-40(48)15-6-16-41(49)45-38-14-3-2-13-37(38)43/h2-5,8-11,13-14,17-20,22-23,35-36,39,42,47H,6-7,12,15-16,21,24-28,43H2,1H3,(H,44,48)(H,45,49)/t35-,36+,39-,42-/m0/s1
InChIKeySNWDAYDEUMALFG-KADAWURFSA-N
MW706.88 g/mol
LogP6.51
Rot. Bonds15

About N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide

N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (PubChem CID 6673252) has the molecular formula C42H50N4O6 and a molecular weight of 706.88 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

Molecular Properties

Compound NameN'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
PubChem CID6673252
Molecular FormulaC42H50N4O6
Molecular Weight706.88 g/mol
Exact Mass706.37
IUPAC NameN'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
SMILESCOC[C@@H]1CCCN1C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)Nc4ccccc4N)c3)c2)O1
InChIInChI=1S/C42H50N4O6/c1-50-28-35-12-7-21-46(35)26-36-24-39(31-19-17-29(27-47)18-20-31)52-42(51-36)34-11-5-10-33(23-34)32-9-4-8-30(22-32)25-44-40(48)15-6-16-41(49)45-38-14-3-2-13-37(38)43/h2-5,8-11,13-14,17-20,22-23,35-36,39,42,47H,6-7,12,15-16,21,24-28,43H2,1H3,(H,44,48)(H,45,49)/t35-,36+,39-,42-/m0/s1
InChIKeySNWDAYDEUMALFG-KADAWURFSA-N
XLogP6.51
TPSA135.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.88
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide with MolForge

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Related Compounds

N'-(2-aminophenyl)-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
CID 3332714
N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
CID 4650364
N'-(2-aminophenyl)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]heptanediamide
CID 6673222
N'-(2-aminophenyl)-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
CID 6672724
N'-(2-aminophenyl)-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]octanediamide
CID 3981058
N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
CID 6676857
8-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
CID 6676859
N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
CID 6676843
tert-butyl (2S)-1-[[(2R,4R,6S)-2-[3-[3-[[[6-(2-aminoanilino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6674839
N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
CID 3954449
N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6700035
6-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
CID 6676829

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?
The IUPAC name of N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (CID 6673252) is N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.
What is the SMILES notation for N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?
The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is COC[C@@H]1CCCN1C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)Nc4ccccc4N)c3)c2)O1.
What is the InChIKey of N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?
The InChIKey is SNWDAYDEUMALFG-KADAWURFSA-N. The full InChI is InChI=1S/C42H50N4O6/c1-50-28-35-12-7-21-46(35)26-36-24-39(31-19-17-29(27-47)18-20-31)52-42(51-36)34-11-5-10-33(23-34)32-9-4-8-30(22-32)25-44-40(48)15-6-16-41(49)45-38-14-3-2-13-37(38)43/h2-5,8-11,13-14,17-20,22-23,35-36,39,42,47H,6-7,12,15-16,21,24-28,43H2,1H3,(H,44,48)(H,45,49)/t35-,36+,39-,42-/m0/s1.
What are the key properties of N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?
N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide has a molecular weight of 706.88 g/mol, XLogP of 6.51, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminophenyl)-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 6673252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).