(2S,3S,4S,5R)-3,4-dihydroxy-N,N'-bis[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide

C42H52N6O8 — CID 46936794

IUPAC(2S,3S,4S,5R)-3,4-dihydroxy-N,N'-bis[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
SMILESCC(C)[C@@H](NC(=O)[C@@H](OCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](C(=O)NCc1ccccn1)C(C)C)C(=O)NCc1ccccn1
InChIInChI=1S/C42H52N6O8/c1-27(2)33(39(51)45-23-31-19-11-13-21-43-31)47-41(53)37(55-25-29-15-7-5-8-16-29)35(49)36(50)38(56-26-30-17-9-6-10-18-30)42(54)48-34(28(3)4)40(52)46-24-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37-,38+/m1/s1
InChIKeySVFLQOLSPWURCD-MJVPYHJASA-N
MW768.91 g/mol
LogP2.58
Rot. Bonds21

About (2S,3S,4S,5R)-3,4-dihydroxy-N,N'-bis[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide

(2S,3S,4S,5R)-3,4-dihydroxy-N,N'-bis[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide (PubChem CID 46936794) has the molecular formula C42H52N6O8 and a molecular weight of 768.91 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4-dihydroxy-N,N'-bis[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4-dihydroxy-N,N'-bis[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
PubChem CID46936794
Molecular FormulaC42H52N6O8
Molecular Weight768.91 g/mol
Exact Mass768.38
IUPAC Name(2S,3S,4S,5R)-3,4-dihydroxy-N,N'-bis[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
SMILESCC(C)[C@@H](NC(=O)[C@@H](OCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](C(=O)NCc1ccccn1)C(C)C)C(=O)NCc1ccccn1
InChIInChI=1S/C42H52N6O8/c1-27(2)33(39(51)45-23-31-19-11-13-21-43-31)47-41(53)37(55-25-29-15-7-5-8-16-29)35(49)36(50)38(56-26-30-17-9-6-10-18-30)42(54)48-34(28(3)4)40(52)46-24-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37-,38+/m1/s1
InChIKeySVFLQOLSPWURCD-MJVPYHJASA-N
XLogP2.58
TPSA201.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.91
LogP ≤ 52.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4S,5R)-3,4-dihydroxy-N,N'-bis[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide with MolForge

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Related Compounds

(2R)-2-acetamido-3-methyl-N-(pyridin-2-ylmethyl)butanamide
CID 35511470
tert-butyl N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 14774478
4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]benzamide
CID 2676862
3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]-N-(pyridin-2-ylmethyl)butanamide
CID 17474218
(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]-N-(pyridin-2-ylmethyl)butanamide
CID 9206028
3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]benzamide
CID 40648709
3,4-dihydroxy-2,5-bis(phenylmethoxy)-N,N'-bis(pyridin-3-ylmethyl)hexanediamide
CID 20978769
(2S)-2-benzylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 676358
benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 87040217
benzyl N-[(3S)-4-methyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamate
CID 46702033
(2S,3R,4R,5S)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
CID 46936933
2-(methylamino)-N-(pyridin-2-ylmethyl)propanamide
CID 62637273

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4-dihydroxy-N,N'-bis[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide?
The IUPAC name of (2S,3S,4S,5R)-3,4-dihydroxy-N,N'-bis[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide (CID 46936794) is (2S,3S,4S,5R)-3,4-dihydroxy-N,N'-bis[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide.
What is the SMILES notation for (2S,3S,4S,5R)-3,4-dihydroxy-N,N'-bis[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide?
The canonical SMILES for (2S,3S,4S,5R)-3,4-dihydroxy-N,N'-bis[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide is CC(C)[C@@H](NC(=O)[C@@H](OCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](C(=O)NCc1ccccn1)C(C)C)C(=O)NCc1ccccn1.
What is the InChIKey of (2S,3S,4S,5R)-3,4-dihydroxy-N,N'-bis[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide?
The InChIKey is SVFLQOLSPWURCD-MJVPYHJASA-N. The full InChI is InChI=1S/C42H52N6O8/c1-27(2)33(39(51)45-23-31-19-11-13-21-43-31)47-41(53)37(55-25-29-15-7-5-8-16-29)35(49)36(50)38(56-26-30-17-9-6-10-18-30)42(54)48-34(28(3)4)40(52)46-24-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37-,38+/m1/s1.
What are the key properties of (2S,3S,4S,5R)-3,4-dihydroxy-N,N'-bis[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide?
(2S,3S,4S,5R)-3,4-dihydroxy-N,N'-bis[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide has a molecular weight of 768.91 g/mol, XLogP of 2.58, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4-dihydroxy-N,N'-bis[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide is sourced from PubChem (CID 46936794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).