(2S)-2-amino-3-[4-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid

C28H30N6O3 — CID 70813628

IUPAC(2S)-2-amino-3-[4-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid
SMILESC[C@H](CCCc1ccccc1)NC(=O)Nc1ccc2ncc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc2n1
InChIInChI=1S/C28H30N6O3/c1-18(6-5-9-19-7-3-2-4-8-19)31-28(37)34-25-15-14-23-26(33-25)32-24(17-30-23)21-12-10-20(11-13-21)16-22(29)27(35)36/h2-4,7-8,10-15,17-18,22H,5-6,9,16,29H2,1H3,(H,35,36)(H2,31,32,33,34,37)/t18-,22+/m1/s1
InChIKeyGDOAISQRCKGMNI-GCJKJVERSA-N
MW498.59 g/mol
LogP4.18
Rot. Bonds10

About (2S)-2-amino-3-[4-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid (PubChem CID 70813628) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid
PubChem CID70813628
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name(2S)-2-amino-3-[4-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid
SMILESC[C@H](CCCc1ccccc1)NC(=O)Nc1ccc2ncc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc2n1
InChIInChI=1S/C28H30N6O3/c1-18(6-5-9-19-7-3-2-4-8-19)31-28(37)34-25-15-14-23-26(33-25)32-24(17-30-23)21-12-10-20(11-13-21)16-22(29)27(35)36/h2-4,7-8,10-15,17-18,22H,5-6,9,16,29H2,1H3,(H,35,36)(H2,31,32,33,34,37)/t18-,22+/m1/s1
InChIKeyGDOAISQRCKGMNI-GCJKJVERSA-N
XLogP4.18
TPSA143.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid (CID 70813628) is (2S)-2-amino-3-[4-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid is C[C@H](CCCc1ccccc1)NC(=O)Nc1ccc2ncc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc2n1.
What is the InChIKey of (2S)-2-amino-3-[4-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid?
The InChIKey is GDOAISQRCKGMNI-GCJKJVERSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-18(6-5-9-19-7-3-2-4-8-19)31-28(37)34-25-15-14-23-26(33-25)32-24(17-30-23)21-12-10-20(11-13-21)16-22(29)27(35)36/h2-4,7-8,10-15,17-18,22H,5-6,9,16,29H2,1H3,(H,35,36)(H2,31,32,33,34,37)/t18-,22+/m1/s1.
What are the key properties of (2S)-2-amino-3-[4-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid has a molecular weight of 498.59 g/mol, XLogP of 4.18, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 70813628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).