N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide

C34H52N2O8 — CID 57324589

IUPACN-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide
SMILESCCC(C)C(OCOC)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(OCOC)C(C)CC
InChIInChI=1S/C34H52N2O8/c1-7-23(3)31(43-21-41-5)33(39)35-27(19-25-15-11-9-12-16-25)29(37)30(38)28(20-26-17-13-10-14-18-26)36-34(40)32(24(4)8-2)44-22-42-6/h9-18,23-24,27-32,37-38H,7-8,19-22H2,1-6H3,(H,35,39)(H,36,40)/t23?,24?,27-,28-,29-,30-,31?,32?/m0/s1
InChIKeyVCJWCEPJOYWKJQ-WBEIZIQUSA-N
MW616.80 g/mol
LogP3.23
Rot. Bonds21

About N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide

N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide (PubChem CID 57324589) has the molecular formula C34H52N2O8 and a molecular weight of 616.80 g/mol. Its IUPAC name is N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide.

Molecular Properties

Compound NameN-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide
PubChem CID57324589
Molecular FormulaC34H52N2O8
Molecular Weight616.80 g/mol
Exact Mass616.37
IUPAC NameN-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide
SMILESCCC(C)C(OCOC)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(OCOC)C(C)CC
InChIInChI=1S/C34H52N2O8/c1-7-23(3)31(43-21-41-5)33(39)35-27(19-25-15-11-9-12-16-25)29(37)30(38)28(20-26-17-13-10-14-18-26)36-34(40)32(24(4)8-2)44-22-42-6/h9-18,23-24,27-32,37-38H,7-8,19-22H2,1-6H3,(H,35,39)(H,36,40)/t23?,24?,27-,28-,29-,30-,31?,32?/m0/s1
InChIKeyVCJWCEPJOYWKJQ-WBEIZIQUSA-N
XLogP3.23
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.80
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 10368652
methyl N-[(2S)-1-[[(3S)-3-hydroxy-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59954567
[(2S)-1-[[(2S,3S,4R)-5-(butylamino)-3,4-dihydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-butylcarbamate
CID 101092288
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
(2S,3R)-2-acetamido-N-[(2S,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide
CID 25096867
(2S)-2-[[(2S)-2-[[(2S,3R)-2-(methoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 146170161
2-(methoxymethoxy)propylbenzene
CID 11367357
(2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 54254999
(2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 167012092
methyl 3-hydroxy-4-methyl-5-phenylpentanoate
CID 13094778
2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 129035639
methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 54537768

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide?
The IUPAC name of N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide (CID 57324589) is N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide.
What is the SMILES notation for N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide?
The canonical SMILES for N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide is CCC(C)C(OCOC)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(OCOC)C(C)CC.
What is the InChIKey of N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide?
The InChIKey is VCJWCEPJOYWKJQ-WBEIZIQUSA-N. The full InChI is InChI=1S/C34H52N2O8/c1-7-23(3)31(43-21-41-5)33(39)35-27(19-25-15-11-9-12-16-25)29(37)30(38)28(20-26-17-13-10-14-18-26)36-34(40)32(24(4)8-2)44-22-42-6/h9-18,23-24,27-32,37-38H,7-8,19-22H2,1-6H3,(H,35,39)(H,36,40)/t23?,24?,27-,28-,29-,30-,31?,32?/m0/s1.
What are the key properties of N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide?
N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide has a molecular weight of 616.80 g/mol, XLogP of 3.23, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide is sourced from PubChem (CID 57324589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).