(2S)-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid

C36H33N5O3 — CID 146583440

IUPAC(2S)-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid
SMILESCc1nc(-c2ccc(C[C@H](NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)n3ccnc23)c(=O)n(C)c1C
InChIInChI=1S/C36H33N5O3/c1-24-25(2)40(3)34(42)32(38-24)30-20-19-29(41-22-21-37-33(30)41)23-31(35(43)44)39-36(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-22,31,39H,23H2,1-3H3,(H,43,44)/t31-/m0/s1
InChIKeyYTIRTMWXFYRYSZ-HKBQPEDESA-N
MW583.69 g/mol
LogP5.29
Rot. Bonds9

About (2S)-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid

(2S)-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid (PubChem CID 146583440) has the molecular formula C36H33N5O3 and a molecular weight of 583.69 g/mol. Its IUPAC name is (2S)-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid
PubChem CID146583440
Molecular FormulaC36H33N5O3
Molecular Weight583.69 g/mol
Exact Mass583.26
IUPAC Name(2S)-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid
SMILESCc1nc(-c2ccc(C[C@H](NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)n3ccnc23)c(=O)n(C)c1C
InChIInChI=1S/C36H33N5O3/c1-24-25(2)40(3)34(42)32(38-24)30-20-19-29(41-22-21-37-33(30)41)23-31(35(43)44)39-36(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-22,31,39H,23H2,1-3H3,(H,43,44)/t31-/m0/s1
InChIKeyYTIRTMWXFYRYSZ-HKBQPEDESA-N
XLogP5.29
TPSA101.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid?
The IUPAC name of (2S)-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid (CID 146583440) is (2S)-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid?
The canonical SMILES for (2S)-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid is Cc1nc(-c2ccc(C[C@H](NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)O)n3ccnc23)c(=O)n(C)c1C.
What is the InChIKey of (2S)-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid?
The InChIKey is YTIRTMWXFYRYSZ-HKBQPEDESA-N. The full InChI is InChI=1S/C36H33N5O3/c1-24-25(2)40(3)34(42)32(38-24)30-20-19-29(41-22-21-37-33(30)41)23-31(35(43)44)39-36(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-22,31,39H,23H2,1-3H3,(H,43,44)/t31-/m0/s1.
What are the key properties of (2S)-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid?
(2S)-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid has a molecular weight of 583.69 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid is sourced from PubChem (CID 146583440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).