(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

C26H38N4O11 — CID 10940879

IUPAC(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
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C26H38N4O11/c1-13(24(37)30-17(23(27)36)9-10-19(33)34)28-25(38)14(2)40-22-20(29-15(3)32)26(41-18(11-31)21(22)35)39-12-16-7-5-4-6-8-16/h4-8,13-14,17-18,20-22,26,31,35H,9-12H2,1-3H3,(H2,27,36)(H,28,38)(H,29,32)(H,30,37)(H,33,34)/t13-,14?,17+,18+,20+,21+,22+,26-/m0/s1
InChIKeyWDGZPNJLEIPTLG-LSRCIXOUSA-N
MW582.61 g/mol
LogP-2.10
Rot. Bonds15

About (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

(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 (PubChem CID 10940879) has the molecular formula C26H38N4O11 and a molecular weight of 582.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10940879
Molecular FormulaC26H38N4O11
Molecular Weight582.61 g/mol
Exact Mass582.25
IUPAC Name(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
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C26H38N4O11/c1-13(24(37)30-17(23(27)36)9-10-19(33)34)28-25(38)14(2)40-22-20(29-15(3)32)26(41-18(11-31)21(22)35)39-12-16-7-5-4-6-8-16/h4-8,13-14,17-18,20-22,26,31,35H,9-12H2,1-3H3,(H2,27,36)(H,28,38)(H,29,32)(H,30,37)(H,33,34)/t13-,14?,17+,18+,20+,21+,22+,26-/m0/s1
InChIKeyWDGZPNJLEIPTLG-LSRCIXOUSA-N
XLogP-2.10
TPSA235.84 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 5-2.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
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
(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
(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
(2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[1-[[(2S)-1-[[(2R)-1-amino-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]propanoic acid
CID 101395196
(4R)-4-[[(2S)-2-[[(2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 58753378
(4R)-5-amino-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(2-methylpropoxycarbonylamino)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 162781736
(2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
CID 10962454
2-[(9-oxo-10H-acridine-4-carbonyl)amino]ethyl (4R)-4-[[(2R)-2-[2-[(4S,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoate
CID 122197518
2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetic acid
CID 95304088

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (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?
The InChIKey is WDGZPNJLEIPTLG-LSRCIXOUSA-N. The full InChI is InChI=1S/C26H38N4O11/c1-13(24(37)30-17(23(27)36)9-10-19(33)34)28-25(38)14(2)40-22-20(29-15(3)32)26(41-18(11-31)21(22)35)39-12-16-7-5-4-6-8-16/h4-8,13-14,17-18,20-22,26,31,35H,9-12H2,1-3H3,(H2,27,36)(H,28,38)(H,29,32)(H,30,37)(H,33,34)/t13-,14?,17+,18+,20+,21+,22+,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 582.61 g/mol, XLogP of -2.10, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10940879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).