[(3R,4S,5R)-5-acetamido-6-[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropoxy]-3,4-dimethyloxan-2-yl]methyl acetate

C25H37N3O7 — CID 58183813

IUPAC[(3R,4S,5R)-5-acetamido-6-[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropoxy]-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1C(OC[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)OC(COC(C)=O)[C@H](C)[C@@H]1C
InChIInChI=1S/C25H37N3O7/c1-14(24(32)28-20(23(26)31)11-19-9-7-6-8-10-19)12-34-25-22(27-17(4)29)16(3)15(2)21(35-25)13-33-18(5)30/h6-10,14-16,20-22,25H,11-13H2,1-5H3,(H2,26,31)(H,27,29)(H,28,32)/t14-,15+,16-,20-,21?,22+,25?/m0/s1
InChIKeyPFWXUAWRIGOHPL-LQKXOLEISA-N
MW491.59 g/mol
LogP0.92
Rot. Bonds11

About [(3R,4S,5R)-5-acetamido-6-[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropoxy]-3,4-dimethyloxan-2-yl]methyl acetate

[(3R,4S,5R)-5-acetamido-6-[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropoxy]-3,4-dimethyloxan-2-yl]methyl acetate (PubChem CID 58183813) has the molecular formula C25H37N3O7 and a molecular weight of 491.59 g/mol. Its IUPAC name is [(3R,4S,5R)-5-acetamido-6-[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropoxy]-3,4-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-5-acetamido-6-[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropoxy]-3,4-dimethyloxan-2-yl]methyl acetate
PubChem CID58183813
Molecular FormulaC25H37N3O7
Molecular Weight491.59 g/mol
Exact Mass491.26
IUPAC Name[(3R,4S,5R)-5-acetamido-6-[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropoxy]-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1C(OC[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)OC(COC(C)=O)[C@H](C)[C@@H]1C
InChIInChI=1S/C25H37N3O7/c1-14(24(32)28-20(23(26)31)11-19-9-7-6-8-10-19)12-34-25-22(27-17(4)29)16(3)15(2)21(35-25)13-33-18(5)30/h6-10,14-16,20-22,25H,11-13H2,1-5H3,(H2,26,31)(H,27,29)(H,28,32)/t14-,15+,16-,20-,21?,22+,25?/m0/s1
InChIKeyPFWXUAWRIGOHPL-LQKXOLEISA-N
XLogP0.92
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3R,4S,5R)-5-acetamido-6-[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropoxy]-3,4-dimethyloxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-[(3R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-yl]oxy-2-methylpropanamide
CID 58183823
benzyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[3-hydroxy-2-(2-pyridin-4-ylethoxycarbonylamino)propanoyl]amino]propanoate
CID 14628516
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate
CID 98299230
[(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11155323
2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanamide
CID 119306654
benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate
CID 15010876
[5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate
CID 134310218
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
(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
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-5-acetamido-6-[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropoxy]-3,4-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,5R)-5-acetamido-6-[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropoxy]-3,4-dimethyloxan-2-yl]methyl acetate (CID 58183813) is [(3R,4S,5R)-5-acetamido-6-[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropoxy]-3,4-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,5R)-5-acetamido-6-[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropoxy]-3,4-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,5R)-5-acetamido-6-[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropoxy]-3,4-dimethyloxan-2-yl]methyl acetate is CC(=O)N[C@H]1C(OC[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)OC(COC(C)=O)[C@H](C)[C@@H]1C.
What is the InChIKey of [(3R,4S,5R)-5-acetamido-6-[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropoxy]-3,4-dimethyloxan-2-yl]methyl acetate?
The InChIKey is PFWXUAWRIGOHPL-LQKXOLEISA-N. The full InChI is InChI=1S/C25H37N3O7/c1-14(24(32)28-20(23(26)31)11-19-9-7-6-8-10-19)12-34-25-22(27-17(4)29)16(3)15(2)21(35-25)13-33-18(5)30/h6-10,14-16,20-22,25H,11-13H2,1-5H3,(H2,26,31)(H,27,29)(H,28,32)/t14-,15+,16-,20-,21?,22+,25?/m0/s1.
What are the key properties of [(3R,4S,5R)-5-acetamido-6-[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropoxy]-3,4-dimethyloxan-2-yl]methyl acetate?
[(3R,4S,5R)-5-acetamido-6-[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropoxy]-3,4-dimethyloxan-2-yl]methyl acetate has a molecular weight of 491.59 g/mol, XLogP of 0.92, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-5-acetamido-6-[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropoxy]-3,4-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 58183813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).