(4R)-4-[[(2S)-1-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid

C28H40N4O11 — CID 10897349

IUPAC(4R)-4-[[(2S)-1-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C28H40N4O11/c1-15(27(40)32-12-6-9-19(32)26(39)31-18(25(29)38)10-11-21(35)36)42-24-22(30-16(2)34)28(43-20(13-33)23(24)37)41-14-17-7-4-3-5-8-17/h3-5,7-8,15,18-20,22-24,28,33,37H,6,9-14H2,1-2H3,(H2,29,38)(H,30,34)(H,31,39)(H,35,36)/t15?,18-,19+,20-,22-,23-,24-,28+/m1/s1
InChIKeyJJRLIAKPEPUZBQ-KPVPGTDISA-N
MW608.65 g/mol
LogP-1.61
Rot. Bonds14

About (4R)-4-[[(2S)-1-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid

(4R)-4-[[(2S)-1-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 10897349) has the molecular formula C28H40N4O11 and a molecular weight of 608.65 g/mol. Its IUPAC name is (4R)-4-[[(2S)-1-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(2S)-1-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid
PubChem CID10897349
Molecular FormulaC28H40N4O11
Molecular Weight608.65 g/mol
Exact Mass608.27
IUPAC Name(4R)-4-[[(2S)-1-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C28H40N4O11/c1-15(27(40)32-12-6-9-19(32)26(39)31-18(25(29)38)10-11-21(35)36)42-24-22(30-16(2)34)28(43-20(13-33)23(24)37)41-14-17-7-4-3-5-8-17/h3-5,7-8,15,18-20,22-24,28,33,37H,6,9-14H2,1-2H3,(H2,29,38)(H,30,34)(H,31,39)(H,35,36)/t15?,18-,19+,20-,22-,23-,24-,28+/m1/s1
InChIKeyJJRLIAKPEPUZBQ-KPVPGTDISA-N
XLogP-1.61
TPSA227.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 5-1.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (4R)-4-[[(2S)-1-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid with MolForge

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Related Compounds

(4R)-4-[[(2S)-2-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoic acid
CID 10940879
(4S)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
CID 177470335
(4R)-4-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
CID 10973817
(4S)-4-[[(2S)-3-[(2R,3R,4S,5R)-3-acetamido-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]butanoyl]amino]-5-amino-5-oxopentanoic acid
CID 10260943
4-[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid;N-(9,10-dihydroacridin-9-yl)-N-ethylnitramide
CID 20978633
benzyl (2R)-2-[[(2R)-2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoate
CID 98045869
2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetic acid
CID 95304088
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 639833
N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11146642
(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-N'-[(2S)-1-amino-6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-1-oxohexan-2-yl]pentanediamide
CID 101054746

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2S)-1-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[[(2S)-1-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid (CID 10897349) is (4R)-4-[[(2S)-1-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[[(2S)-1-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[[(2S)-1-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4R)-4-[[(2S)-1-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid?
The InChIKey is JJRLIAKPEPUZBQ-KPVPGTDISA-N. The full InChI is InChI=1S/C28H40N4O11/c1-15(27(40)32-12-6-9-19(32)26(39)31-18(25(29)38)10-11-21(35)36)42-24-22(30-16(2)34)28(43-20(13-33)23(24)37)41-14-17-7-4-3-5-8-17/h3-5,7-8,15,18-20,22-24,28,33,37H,6,9-14H2,1-2H3,(H2,29,38)(H,30,34)(H,31,39)(H,35,36)/t15?,18-,19+,20-,22-,23-,24-,28+/m1/s1.
What are the key properties of (4R)-4-[[(2S)-1-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid?
(4R)-4-[[(2S)-1-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 608.65 g/mol, XLogP of -1.61, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(2S)-1-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 10897349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).