benzyl N-[(2S)-1-[[3-bromo-2-(pyrimidin-5-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate

C20H19BrN6O4 — CID 86722051

IUPACbenzyl N-[(2S)-1-[[3-bromo-2-(pyrimidin-5-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Nn1ccc(Br)c1C(=O)Nc1cncnc1
InChIInChI=1S/C20H19BrN6O4/c1-13(24-20(30)31-11-14-5-3-2-4-6-14)18(28)26-27-8-7-16(21)17(27)19(29)25-15-9-22-12-23-10-15/h2-10,12-13H,11H2,1H3,(H,24,30)(H,25,29)(H,26,28)/t13-/m0/s1
InChIKeyKFOYRHZLMSAKPJ-ZDUSSCGKSA-N
MW487.31 g/mol
LogP2.68
Rot. Bonds7

About benzyl N-[(2S)-1-[[3-bromo-2-(pyrimidin-5-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[3-bromo-2-(pyrimidin-5-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 86722051) has the molecular formula C20H19BrN6O4 and a molecular weight of 487.31 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[3-bromo-2-(pyrimidin-5-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[3-bromo-2-(pyrimidin-5-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID86722051
Molecular FormulaC20H19BrN6O4
Molecular Weight487.31 g/mol
Exact Mass486.07
IUPAC Namebenzyl N-[(2S)-1-[[3-bromo-2-(pyrimidin-5-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Nn1ccc(Br)c1C(=O)Nc1cncnc1
InChIInChI=1S/C20H19BrN6O4/c1-13(24-20(30)31-11-14-5-3-2-4-6-14)18(28)26-27-8-7-16(21)17(27)19(29)25-15-9-22-12-23-10-15/h2-10,12-13H,11H2,1H3,(H,24,30)(H,25,29)(H,26,28)/t13-/m0/s1
InChIKeyKFOYRHZLMSAKPJ-ZDUSSCGKSA-N
XLogP2.68
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-1-[[3-bromo-2-(pyrimidin-5-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-Benzyl 1-(3-bromo-2-(5-fluoropyridin-3-ylcarbamoyl)-1H-pyrrol-1-ylamino)-1-oxopropan-2-ylcarbamate
CID 86722050
(S)-Benzyl 1-(3-bromo-2-(6-(trifluoromethyl)pyridin-2-ylcarbamoyl)-1H-pyrrol-1-ylamino)-1-oxopropan-2-ylcarbamate
CID 86722053
benzyl N-[(4R)-1-[4-[(5-amino-2-methylpyrimidine-4-carbonyl)amino]-1-methylpyrazol-5-yl]azepan-4-yl]carbamate
CID 68220580
Cbz-His-Leu-picolinamido
CID 70462009
(S)-Methyl 1-(2-(benzyloxycarbonylamino)propanamido)-3-Bromo-1H-Pyrrole-2-carboxylate
CID 86722049
[1-[[3-Bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid
CID 90102626
Methyl 3-bromo-1-[2-(phenylmethoxycarbonylamino)propanoylamino]pyrrole-2-carboxylate
CID 90200217
(S)-tert-Butyl (4-(benzyloxy)-1-((3-bromo-2-(phenylcarbamoyl)-1H-pyrrol-1-yl)amino)-1-oxobutan-2-yl)carbamate
CID 131736129
(S)-tert-Butyl (3-(benzyloxy)-1-(5-bromo-4-oxo-3-phenyl-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl)carbamate
CID 131736130
Benzyl (2-((3-bromo-2-(phenylcarbamoyl)-1H-pyrrol-1-yl)amino)-2-oxoethyl)carbamate
CID 131736174
Benzyl ((5-bromo-4-oxo-3-phenyl-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl)carbamate
CID 131736175
benzyl N-[(5-bromo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]carbamate
CID 140278862

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[3-bromo-2-(pyrimidin-5-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[3-bromo-2-(pyrimidin-5-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate (CID 86722051) is benzyl N-[(2S)-1-[[3-bromo-2-(pyrimidin-5-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[3-bromo-2-(pyrimidin-5-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[3-bromo-2-(pyrimidin-5-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)Nn1ccc(Br)c1C(=O)Nc1cncnc1.
What is the InChIKey of benzyl N-[(2S)-1-[[3-bromo-2-(pyrimidin-5-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is KFOYRHZLMSAKPJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19BrN6O4/c1-13(24-20(30)31-11-14-5-3-2-4-6-14)18(28)26-27-8-7-16(21)17(27)19(29)25-15-9-22-12-23-10-15/h2-10,12-13H,11H2,1H3,(H,24,30)(H,25,29)(H,26,28)/t13-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[3-bromo-2-(pyrimidin-5-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[3-bromo-2-(pyrimidin-5-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 487.31 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[3-bromo-2-(pyrimidin-5-ylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 86722051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).