2-[6-chloro-3-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxopyrazin-1-yl]acetic acid

C21H27ClN4O5 — CID 70037654

IUPAC2-[6-chloro-3-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxopyrazin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)CNCC(Cc1ccccc1)Nc1ncc(Cl)n(CC(=O)O)c1=O
InChIInChI=1S/C21H27ClN4O5/c1-21(2,3)31-18(29)12-23-10-15(9-14-7-5-4-6-8-14)25-19-20(30)26(13-17(27)28)16(22)11-24-19/h4-8,11,15,23H,9-10,12-13H2,1-3H3,(H,24,25)(H,27,28)
InChIKeyJWSAUQAFRRNUOQ-UHFFFAOYSA-N
MW450.92 g/mol
LogP1.94
Rot. Bonds10

About 2-[6-chloro-3-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxopyrazin-1-yl]acetic acid

2-[6-chloro-3-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxopyrazin-1-yl]acetic acid (PubChem CID 70037654) has the molecular formula C21H27ClN4O5 and a molecular weight of 450.92 g/mol. Its IUPAC name is 2-[6-chloro-3-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxopyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-3-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxopyrazin-1-yl]acetic acid
PubChem CID70037654
Molecular FormulaC21H27ClN4O5
Molecular Weight450.92 g/mol
Exact Mass450.17
IUPAC Name2-[6-chloro-3-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxopyrazin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)CNCC(Cc1ccccc1)Nc1ncc(Cl)n(CC(=O)O)c1=O
InChIInChI=1S/C21H27ClN4O5/c1-21(2,3)31-18(29)12-23-10-15(9-14-7-5-4-6-8-14)25-19-20(30)26(13-17(27)28)16(22)11-24-19/h4-8,11,15,23H,9-10,12-13H2,1-3H3,(H,24,25)(H,27,28)
InChIKeyJWSAUQAFRRNUOQ-UHFFFAOYSA-N
XLogP1.94
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[6-chloro-3-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxopyrazin-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[3-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-6-chloro-2-oxopyrazin-1-yl]acetate
CID 58619021
tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate
CID 122600516
tert-butyl 2-[(2-amino-3-phenylpropyl)amino]acetate
CID 143401846
prop-2-enyl N-[2-[[5-chloro-4-[2-[(5-chloro-2-prop-2-enoxyphenyl)methylamino]-2-oxoethyl]-3-oxopyrazin-2-yl]amino]-3-phenylpropyl]carbamate
CID 70038511
tert-butyl 2-[6-methyl-2-oxo-3-[[(2R)-1-phenyl-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]-1-pyridinyl]acetate
CID 20639595
methyl 2-[[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 126652513
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
tert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate
CID 70255945
2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
CID 53487185
tert-butyl 2-[(4-phenylmethoxyphenyl)methylamino]acetate
CID 54470705
methyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-phenylethylamino)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate
CID 86592722
tert-butyl 2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-phenylpropanoate
CID 133452930

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxopyrazin-1-yl]acetic acid?
The IUPAC name of 2-[6-chloro-3-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxopyrazin-1-yl]acetic acid (CID 70037654) is 2-[6-chloro-3-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxopyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-3-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxopyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-3-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxopyrazin-1-yl]acetic acid is CC(C)(C)OC(=O)CNCC(Cc1ccccc1)Nc1ncc(Cl)n(CC(=O)O)c1=O.
What is the InChIKey of 2-[6-chloro-3-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxopyrazin-1-yl]acetic acid?
The InChIKey is JWSAUQAFRRNUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O5/c1-21(2,3)31-18(29)12-23-10-15(9-14-7-5-4-6-8-14)25-19-20(30)26(13-17(27)28)16(22)11-24-19/h4-8,11,15,23H,9-10,12-13H2,1-3H3,(H,24,25)(H,27,28).
What are the key properties of 2-[6-chloro-3-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxopyrazin-1-yl]acetic acid?
2-[6-chloro-3-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxopyrazin-1-yl]acetic acid has a molecular weight of 450.92 g/mol, XLogP of 1.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-[[1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxopyrazin-1-yl]acetic acid is sourced from PubChem (CID 70037654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).