N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide

C43H47N3O6 — CID 6678651

IUPACN'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
SMILESC[C@H](c1ccc2ccccc2c1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)NO)c3)c2)O1
InChIInChI=1S/C43H47N3O6/c1-29(34-21-20-32-9-3-4-10-36(32)23-34)46(2)27-39-25-40(33-18-16-30(28-47)17-19-33)52-43(51-39)38-13-6-12-37(24-38)35-11-5-8-31(22-35)26-44-41(48)14-7-15-42(49)45-50/h3-6,8-13,16-24,29,39-40,43,47,50H,7,14-15,25-28H2,1-2H3,(H,44,48)(H,45,49)/t29-,39+,40-,43-/m1/s1
InChIKeyCIHWLSNGQHPKTI-FAXRFPRTSA-N
MW701.86 g/mol
LogP7.53
Rot. Bonds14

About N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide

N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (PubChem CID 6678651) has the molecular formula C43H47N3O6 and a molecular weight of 701.86 g/mol. Its IUPAC name is N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
PubChem CID6678651
Molecular FormulaC43H47N3O6
Molecular Weight701.86 g/mol
Exact Mass701.35
IUPAC NameN'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
SMILESC[C@H](c1ccc2ccccc2c1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)NO)c3)c2)O1
InChIInChI=1S/C43H47N3O6/c1-29(34-21-20-32-9-3-4-10-36(32)23-34)46(2)27-39-25-40(33-18-16-30(28-47)17-19-33)52-43(51-39)38-13-6-12-37(24-38)35-11-5-8-31(22-35)26-44-41(48)14-7-15-42(49)45-50/h3-6,8-13,16-24,29,39-40,43,47,50H,7,14-15,25-28H2,1-2H3,(H,44,48)(H,45,49)/t29-,39+,40-,43-/m1/s1
InChIKeyCIHWLSNGQHPKTI-FAXRFPRTSA-N
XLogP7.53
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.86
LogP ≤ 57.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide with MolForge

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Related Compounds

N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide
CID 6675015
N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
CID 4553890
N'-hydroxy-N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
CID 6674550
N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 6674994
N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
CID 3989923
N'-hydroxy-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
CID 6675048
1-(1-adamantyl)-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6702794
1-(1-adamantyl)-3-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6697300
8-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid
CID 3333068
N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 5190094
N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-naphthalen-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 3441535
N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
CID 6675915

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?
The IUPAC name of N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (CID 6678651) is N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.
What is the SMILES notation for N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?
The canonical SMILES for N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is C[C@H](c1ccc2ccccc2c1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)NO)c3)c2)O1.
What is the InChIKey of N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?
The InChIKey is CIHWLSNGQHPKTI-FAXRFPRTSA-N. The full InChI is InChI=1S/C43H47N3O6/c1-29(34-21-20-32-9-3-4-10-36(32)23-34)46(2)27-39-25-40(33-18-16-30(28-47)17-19-33)52-43(51-39)38-13-6-12-37(24-38)35-11-5-8-31(22-35)26-44-41(48)14-7-15-42(49)45-50/h3-6,8-13,16-24,29,39-40,43,47,50H,7,14-15,25-28H2,1-2H3,(H,44,48)(H,45,49)/t29-,39+,40-,43-/m1/s1.
What are the key properties of N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?
N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide has a molecular weight of 701.86 g/mol, XLogP of 7.53, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 6678651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).