(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide

C34H50N4O8 — CID 18335107

IUPAC(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
SMILESCCC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)CC)C(=O)NC
InChIInChI=1S/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t21?,22?,25-,26-,27+,28+,29+,30+/m0/s1
InChIKeyGLKONBHDVMFJNJ-HVFUHTEWSA-N
MW642.79 g/mol
LogP1.43
Rot. Bonds19

About (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide

(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide (PubChem CID 18335107) has the molecular formula C34H50N4O8 and a molecular weight of 642.79 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide.

Molecular Properties

Compound Name(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
PubChem CID18335107
Molecular FormulaC34H50N4O8
Molecular Weight642.79 g/mol
Exact Mass642.36
IUPAC Name(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
SMILESCCC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)CC)C(=O)NC
InChIInChI=1S/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t21?,22?,25-,26-,27+,28+,29+,30+/m0/s1
InChIKeyGLKONBHDVMFJNJ-HVFUHTEWSA-N
XLogP1.43
TPSA175.32 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 51.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide?
The IUPAC name of (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide (CID 18335107) is (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide.
What is the SMILES notation for (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide?
The canonical SMILES for (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide is CCC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)CC)C(=O)NC.
What is the InChIKey of (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide?
The InChIKey is GLKONBHDVMFJNJ-HVFUHTEWSA-N. The full InChI is InChI=1S/C34H50N4O8/c1-7-21(3)25(31(41)35-5)37-33(43)29(45-19-23-15-11-9-12-16-23)27(39)28(40)30(46-20-24-17-13-10-14-18-24)34(44)38-26(22(4)8-2)32(42)36-6/h9-18,21-22,25-30,39-40H,7-8,19-20H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t21?,22?,25-,26-,27+,28+,29+,30+/m0/s1.
What are the key properties of (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide?
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide has a molecular weight of 642.79 g/mol, XLogP of 1.43, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide is sourced from PubChem (CID 18335107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).