(2R,5S)-5-[[2-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)acetyl]amino]-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-4-oxo-6-phenylhexanamide

C34H40N6O8 — CID 161340861

IUPAC(2R,5S)-5-[[2-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)acetyl]amino]-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-4-oxo-6-phenylhexanamide
SMILESCC[C@H]1O[C@@H](O)C(NC(=O)[C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cnc3c2N=C(N)CC3=O)Cc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C34H40N6O8/c1-2-25-30(44)31(45)29(34(47)48-25)39-33(46)21(13-19-9-5-3-6-10-19)15-23(41)22(14-20-11-7-4-8-12-20)37-27(43)17-40-18-36-28-24(42)16-26(35)38-32(28)40/h3-12,18,21-22,25,29-31,34,44-45,47H,2,13-17H2,1H3,(H2,35,38)(H,37,43)(H,39,46)/t21-,22+,25-,29?,30-,31-,34-/m1/s1
InChIKeyKLBANHLVLGOVRQ-BAVJJVGXSA-N
MW660.73 g/mol
LogP0.34
Rot. Bonds13

About (2R,5S)-5-[[2-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)acetyl]amino]-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-4-oxo-6-phenylhexanamide

(2R,5S)-5-[[2-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)acetyl]amino]-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-4-oxo-6-phenylhexanamide (PubChem CID 161340861) has the molecular formula C34H40N6O8 and a molecular weight of 660.73 g/mol. Its IUPAC name is (2R,5S)-5-[[2-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)acetyl]amino]-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-4-oxo-6-phenylhexanamide.

Molecular Properties

Compound Name(2R,5S)-5-[[2-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)acetyl]amino]-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-4-oxo-6-phenylhexanamide
PubChem CID161340861
Molecular FormulaC34H40N6O8
Molecular Weight660.73 g/mol
Exact Mass660.29
IUPAC Name(2R,5S)-5-[[2-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)acetyl]amino]-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-4-oxo-6-phenylhexanamide
SMILESCC[C@H]1O[C@@H](O)C(NC(=O)[C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cnc3c2N=C(N)CC3=O)Cc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C34H40N6O8/c1-2-25-30(44)31(45)29(34(47)48-25)39-33(46)21(13-19-9-5-3-6-10-19)15-23(41)22(14-20-11-7-4-8-12-20)37-27(43)17-40-18-36-28-24(42)16-26(35)38-32(28)40/h3-12,18,21-22,25,29-31,34,44-45,47H,2,13-17H2,1H3,(H2,35,38)(H,37,43)(H,39,46)/t21-,22+,25-,29?,30-,31-,34-/m1/s1
InChIKeyKLBANHLVLGOVRQ-BAVJJVGXSA-N
XLogP0.34
TPSA218.46 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.73
LogP ≤ 50.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2R,5S)-5-[[2-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)acetyl]amino]-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-4-oxo-6-phenylhexanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R,5S)-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-5-[[2-(5-methyl-2,4-dioxo-1-pyridinyl)acetyl]amino]-4-oxo-6-phenylhexanamide
CID 161340860
2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-[[(2R,4R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]-3-phenylpropanamide
CID 136603744
2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenyl-N-[(3R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 71109313
(2R,5S)-6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzyl-5-(butanoylamino)-4-oxohexanamide
CID 58183802
methyl (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate
CID 162042256
(2R)-N-cyclopropyl-3-phenyl-2-[[2-(tetrazol-1-yl)acetyl]amino]propanamide
CID 95275372
6-(4-phenylphenyl)-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]hexanoic acid
CID 54358918
N-[1-[[2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanamide
CID 123325772
(2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid
CID 157349668
8-[[(2S)-1-[[(2R,3S,4R,5S,6R)-2-[dodecanoyl(octadecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctanoic acid
CID 88516586
4-[[(2S)-1-[[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(tetradecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 67929365
5-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 54569427

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[2-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)acetyl]amino]-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-4-oxo-6-phenylhexanamide?
The IUPAC name of (2R,5S)-5-[[2-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)acetyl]amino]-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-4-oxo-6-phenylhexanamide (CID 161340861) is (2R,5S)-5-[[2-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)acetyl]amino]-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-4-oxo-6-phenylhexanamide.
What is the SMILES notation for (2R,5S)-5-[[2-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)acetyl]amino]-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-4-oxo-6-phenylhexanamide?
The canonical SMILES for (2R,5S)-5-[[2-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)acetyl]amino]-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-4-oxo-6-phenylhexanamide is CC[C@H]1O[C@@H](O)C(NC(=O)[C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cnc3c2N=C(N)CC3=O)Cc2ccccc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,5S)-5-[[2-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)acetyl]amino]-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-4-oxo-6-phenylhexanamide?
The InChIKey is KLBANHLVLGOVRQ-BAVJJVGXSA-N. The full InChI is InChI=1S/C34H40N6O8/c1-2-25-30(44)31(45)29(34(47)48-25)39-33(46)21(13-19-9-5-3-6-10-19)15-23(41)22(14-20-11-7-4-8-12-20)37-27(43)17-40-18-36-28-24(42)16-26(35)38-32(28)40/h3-12,18,21-22,25,29-31,34,44-45,47H,2,13-17H2,1H3,(H2,35,38)(H,37,43)(H,39,46)/t21-,22+,25-,29?,30-,31-,34-/m1/s1.
What are the key properties of (2R,5S)-5-[[2-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)acetyl]amino]-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-4-oxo-6-phenylhexanamide?
(2R,5S)-5-[[2-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)acetyl]amino]-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-4-oxo-6-phenylhexanamide has a molecular weight of 660.73 g/mol, XLogP of 0.34, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[2-(5-amino-7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)acetyl]amino]-2-benzyl-N-[(2R,4R,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl]-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 161340861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).