N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide

C44H52N6O6 — CID 6474666

IUPACN-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide
SMILESCC(C)C(NC(=O)/C=C/c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)/C=C/c1ccccn1)C(C)C
InChIInChI=1S/C44H52N6O6/c1-29(2)39(49-37(51)23-21-33-19-11-13-25-45-33)43(55)47-35(27-31-15-7-5-8-16-31)41(53)42(54)36(28-32-17-9-6-10-18-32)48-44(56)40(30(3)4)50-38(52)24-22-34-20-12-14-26-46-34/h5-26,29-30,35-36,39-42,53-54H,27-28H2,1-4H3,(H,47,55)(H,48,56)(H,49,51)(H,50,52)/b23-21+,24-22+/t35-,36-,39?,40?,41+,42+/m0/s1
InChIKeyAGHDGSLAODJMKF-YFDSWXDESA-N
MW760.94 g/mol
LogP3.66
Rot. Bonds19

About N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide

N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide (PubChem CID 6474666) has the molecular formula C44H52N6O6 and a molecular weight of 760.94 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide
PubChem CID6474666
Molecular FormulaC44H52N6O6
Molecular Weight760.94 g/mol
Exact Mass760.39
IUPAC NameN-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide
SMILESCC(C)C(NC(=O)/C=C/c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)/C=C/c1ccccn1)C(C)C
InChIInChI=1S/C44H52N6O6/c1-29(2)39(49-37(51)23-21-33-19-11-13-25-45-33)43(55)47-35(27-31-15-7-5-8-16-31)41(53)42(54)36(28-32-17-9-6-10-18-32)48-44(56)40(30(3)4)50-38(52)24-22-34-20-12-14-26-46-34/h5-26,29-30,35-36,39-42,53-54H,27-28H2,1-4H3,(H,47,55)(H,48,56)(H,49,51)(H,50,52)/b23-21+,24-22+/t35-,36-,39?,40?,41+,42+/m0/s1
InChIKeyAGHDGSLAODJMKF-YFDSWXDESA-N
XLogP3.66
TPSA182.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.94
LogP ≤ 53.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide with MolForge

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Related Compounds

(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
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,4S,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18655529
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70057327
(2R)-N-[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
CID 100948701
N-[(2S)-1-[[(2S,3S)-4-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
CID 6539265
(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
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18655544
pyridin-3-ylmethyl N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 18655512
methyl N-[(2S)-1-[[(3S)-3-hydroxy-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59954567
tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate
CID 70090197
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide;dihydrochloride
CID 22881800
N-[(2S)-1-[[(2S,3S)-4-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
CID 6539263

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide?
The IUPAC name of N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide (CID 6474666) is N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide.
What is the SMILES notation for N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide?
The canonical SMILES for N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide is CC(C)C(NC(=O)/C=C/c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)/C=C/c1ccccn1)C(C)C.
What is the InChIKey of N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide?
The InChIKey is AGHDGSLAODJMKF-YFDSWXDESA-N. The full InChI is InChI=1S/C44H52N6O6/c1-29(2)39(49-37(51)23-21-33-19-11-13-25-45-33)43(55)47-35(27-31-15-7-5-8-16-31)41(53)42(54)36(28-32-17-9-6-10-18-32)48-44(56)40(30(3)4)50-38(52)24-22-34-20-12-14-26-46-34/h5-26,29-30,35-36,39-42,53-54H,27-28H2,1-4H3,(H,47,55)(H,48,56)(H,49,51)(H,50,52)/b23-21+,24-22+/t35-,36-,39?,40?,41+,42+/m0/s1.
What are the key properties of N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide?
N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide has a molecular weight of 760.94 g/mol, XLogP of 3.66, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide is sourced from PubChem (CID 6474666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).