(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[[(2S)-2-[[(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid

C31H32N6O12 — CID 46878769

IUPAC(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[[(2S)-2-[[(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid
SMILESCc1nc(C)c(C(=O)OC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](COC(=O)c2oc(C)nc2C)NC(=O)c2coc(-c3ccccc3)n2)C(=O)O)o1
InChIInChI=1S/C31H32N6O12/c1-14-23(48-17(4)32-14)30(43)46-12-20(35-27(40)21-11-45-28(37-21)19-9-7-6-8-10-19)26(39)34-16(3)25(38)36-22(29(41)42)13-47-31(44)24-15(2)33-18(5)49-24/h6-11,16,20,22H,12-13H2,1-5H3,(H,34,39)(H,35,40)(H,36,38)(H,41,42)/t16-,20-,22-/m0/s1
InChIKeyCLMJKGRNJPOFJH-BUKVSMQUSA-N
MW680.63 g/mol
LogP1.44
Rot. Bonds14

About (2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[[(2S)-2-[[(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid

(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[[(2S)-2-[[(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 46878769) has the molecular formula C31H32N6O12 and a molecular weight of 680.63 g/mol. Its IUPAC name is (2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[[(2S)-2-[[(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[[(2S)-2-[[(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID46878769
Molecular FormulaC31H32N6O12
Molecular Weight680.63 g/mol
Exact Mass680.21
IUPAC Name(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[[(2S)-2-[[(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid
SMILESCc1nc(C)c(C(=O)OC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](COC(=O)c2oc(C)nc2C)NC(=O)c2coc(-c3ccccc3)n2)C(=O)O)o1
InChIInChI=1S/C31H32N6O12/c1-14-23(48-17(4)32-14)30(43)46-12-20(35-27(40)21-11-45-28(37-21)19-9-7-6-8-10-19)26(39)34-16(3)25(38)36-22(29(41)42)13-47-31(44)24-15(2)33-18(5)49-24/h6-11,16,20,22H,12-13H2,1-5H3,(H,34,39)(H,35,40)(H,36,38)(H,41,42)/t16-,20-,22-/m0/s1
InChIKeyCLMJKGRNJPOFJH-BUKVSMQUSA-N
XLogP1.44
TPSA255.29 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.63
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[[(2S)-2-[[(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[[(2S)-2-[[(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[[(2S)-2-[[(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid (CID 46878769) is (2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[[(2S)-2-[[(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[[(2S)-2-[[(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[[(2S)-2-[[(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid is Cc1nc(C)c(C(=O)OC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](COC(=O)c2oc(C)nc2C)NC(=O)c2coc(-c3ccccc3)n2)C(=O)O)o1.
What is the InChIKey of (2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[[(2S)-2-[[(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is CLMJKGRNJPOFJH-BUKVSMQUSA-N. The full InChI is InChI=1S/C31H32N6O12/c1-14-23(48-17(4)32-14)30(43)46-12-20(35-27(40)21-11-45-28(37-21)19-9-7-6-8-10-19)26(39)34-16(3)25(38)36-22(29(41)42)13-47-31(44)24-15(2)33-18(5)49-24/h6-11,16,20,22H,12-13H2,1-5H3,(H,34,39)(H,35,40)(H,36,38)(H,41,42)/t16-,20-,22-/m0/s1.
What are the key properties of (2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[[(2S)-2-[[(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid?
(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[[(2S)-2-[[(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 680.63 g/mol, XLogP of 1.44, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[[(2S)-2-[[(2S)-3-(2,4-dimethyl-1,3-oxazole-5-carbonyl)oxy-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 46878769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).