ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate

C26H30N4O5S — CID 143261383

IUPACethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCN(C(=O)CNc2ccc3c(N)nccc3c2)[C@H]1c1ccccc1S(=O)(=O)CC
InChIInChI=1S/C26H30N4O5S/c1-3-35-26(32)21-12-14-30(24(21)20-7-5-6-8-22(20)36(33,34)4-2)23(31)16-29-18-9-10-19-17(15-18)11-13-28-25(19)27/h5-11,13,15,21,24,29H,3-4,12,14,16H2,1-2H3,(H2,27,28)/t21-,24-/m0/s1
InChIKeyNBFZMAXICFFOTM-URXFXBBRSA-N
MW510.62 g/mol
LogP3.18
Rot. Bonds8

About ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate

ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate (PubChem CID 143261383) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate
PubChem CID143261383
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC Nameethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCN(C(=O)CNc2ccc3c(N)nccc3c2)[C@H]1c1ccccc1S(=O)(=O)CC
InChIInChI=1S/C26H30N4O5S/c1-3-35-26(32)21-12-14-30(24(21)20-7-5-6-8-22(20)36(33,34)4-2)23(31)16-29-18-9-10-19-17(15-18)11-13-28-25(19)27/h5-11,13,15,21,24,29H,3-4,12,14,16H2,1-2H3,(H2,27,28)/t21-,24-/m0/s1
InChIKeyNBFZMAXICFFOTM-URXFXBBRSA-N
XLogP3.18
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

acetylene;1-ethoxy-4-fluoro-2-methoxybenzene;ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate
CID 143261406
(2,2,2-trifluoroacetyl) (2R,3S)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate
CID 87454896
(2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-chloro-3-methoxyphenyl)acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate
CID 87454969
methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate
CID 143261376
1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-fluorophenyl)acetyl]-2-(2-ethylsulfonylphenyl)-N,N-dimethylpyrrolidine-3-carboxamide
CID 76653682
(2,2,2-trifluoroacetyl) 1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate
CID 87652638
acetylene;methyl N-[3-[(2R)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]pyrrolidin-2-yl]-4-ethylsulfonylphenyl]carbamate;1,1,2,2-tetrafluoroethoxybenzene
CID 143261414
(2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate
CID 87454844
(2,2,2-trifluoroacetyl) 1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate
CID 87454825
(2,2,2-trifluoroacetyl) (2S,3R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(4-fluoro-3-methoxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylate
CID 87458127
2-[(1-aminoisoquinolin-6-yl)amino]-N-benzyl-N-methylacetamide
CID 70317093
[3-[(2R)-1-[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)acetyl]pyrrolidin-2-yl]-N-ethoxycarbonyl-4-ethylsulfonylanilino] 2,2,2-trifluoroacetate
CID 87454597

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate (CID 143261383) is ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CCN(C(=O)CNc2ccc3c(N)nccc3c2)[C@H]1c1ccccc1S(=O)(=O)CC.
What is the InChIKey of ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is NBFZMAXICFFOTM-URXFXBBRSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-3-35-26(32)21-12-14-30(24(21)20-7-5-6-8-22(20)36(33,34)4-2)23(31)16-29-18-9-10-19-17(15-18)11-13-28-25(19)27/h5-11,13,15,21,24,29H,3-4,12,14,16H2,1-2H3,(H2,27,28)/t21-,24-/m0/s1.
What are the key properties of ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate?
ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 510.62 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-1-[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-2-(2-ethylsulfonylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 143261383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).