(4R)-4-[[(2R)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid

C25H36N4O12 — CID 118708090

IUPAC(4R)-4-[[(2R)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OCC(=O)N[C@H](CO)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C25H36N4O12/c1-13(32)27-20-22(21(36)17(10-31)41-25(20)40-11-14-5-3-2-4-6-14)39-12-18(33)28-16(9-30)24(38)29-15(23(26)37)7-8-19(34)35/h2-6,15-17,20-22,25,30-31,36H,7-12H2,1H3,(H2,26,37)(H,27,32)(H,28,33)(H,29,38)(H,34,35)/t15-,16-,17-,20-,21-,22-,25+/m1/s1
InChIKeyCVRRAQJSKPRTQV-SCSTVARHSA-N
MW584.58 g/mol
LogP-3.52
Rot. Bonds16

About (4R)-4-[[(2R)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid

(4R)-4-[[(2R)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 118708090) has the molecular formula C25H36N4O12 and a molecular weight of 584.58 g/mol. Its IUPAC name is (4R)-4-[[(2R)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(2R)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid
PubChem CID118708090
Molecular FormulaC25H36N4O12
Molecular Weight584.58 g/mol
Exact Mass584.23
IUPAC Name(4R)-4-[[(2R)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OCC(=O)N[C@H](CO)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C25H36N4O12/c1-13(32)27-20-22(21(36)17(10-31)41-25(20)40-11-14-5-3-2-4-6-14)39-12-18(33)28-16(9-30)24(38)29-15(23(26)37)7-8-19(34)35/h2-6,15-17,20-22,25,30-31,36H,7-12H2,1H3,(H2,26,37)(H,27,32)(H,28,33)(H,29,38)(H,34,35)/t15-,16-,17-,20-,21-,22-,25+/m1/s1
InChIKeyCVRRAQJSKPRTQV-SCSTVARHSA-N
XLogP-3.52
TPSA256.07 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.58
LogP ≤ 5-3.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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

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CID 470102
CID 470102

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2R)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[[(2R)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid (CID 118708090) is (4R)-4-[[(2R)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[[(2R)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[[(2R)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]-3-hydroxypropanoyl]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]1OCC(=O)N[C@H](CO)C(=O)N[C@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4R)-4-[[(2R)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid?
The InChIKey is CVRRAQJSKPRTQV-SCSTVARHSA-N. The full InChI is InChI=1S/C25H36N4O12/c1-13(32)27-20-22(21(36)17(10-31)41-25(20)40-11-14-5-3-2-4-6-14)39-12-18(33)28-16(9-30)24(38)29-15(23(26)37)7-8-19(34)35/h2-6,15-17,20-22,25,30-31,36H,7-12H2,1H3,(H2,26,37)(H,27,32)(H,28,33)(H,29,38)(H,34,35)/t15-,16-,17-,20-,21-,22-,25+/m1/s1.
What are the key properties of (4R)-4-[[(2R)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid?
(4R)-4-[[(2R)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 584.58 g/mol, XLogP of -3.52, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(2R)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 118708090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).