benzyl N-[2-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-2-oxoethyl]carbamate

C21H19BrN4O4 — CID 131736174

IUPACbenzyl N-[2-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)Nn1ccc(Br)c1C(=O)Nc1ccccc1
InChIInChI=1S/C21H19BrN4O4/c22-17-11-12-26(19(17)20(28)24-16-9-5-2-6-10-16)25-18(27)13-23-21(29)30-14-15-7-3-1-4-8-15/h1-12H,13-14H2,(H,23,29)(H,24,28)(H,25,27)
InChIKeyAPZLFNHVPWUWTF-UHFFFAOYSA-N
MW471.31 g/mol
LogP3.50
Rot. Bonds7

About benzyl N-[2-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-2-oxoethyl]carbamate (PubChem CID 131736174) has the molecular formula C21H19BrN4O4 and a molecular weight of 471.31 g/mol. Its IUPAC name is benzyl N-[2-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-2-oxoethyl]carbamate
PubChem CID131736174
Molecular FormulaC21H19BrN4O4
Molecular Weight471.31 g/mol
Exact Mass470.06
IUPAC Namebenzyl N-[2-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)Nn1ccc(Br)c1C(=O)Nc1ccccc1
InChIInChI=1S/C21H19BrN4O4/c22-17-11-12-26(19(17)20(28)24-16-9-5-2-6-10-16)25-18(27)13-23-21(29)30-14-15-7-3-1-4-8-15/h1-12H,13-14H2,(H,23,29)(H,24,28)(H,25,27)
InChIKeyAPZLFNHVPWUWTF-UHFFFAOYSA-N
XLogP3.50
TPSA101.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-2-oxoethyl]carbamate (CID 131736174) is benzyl N-[2-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-2-oxoethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)Nn1ccc(Br)c1C(=O)Nc1ccccc1.
What is the InChIKey of benzyl N-[2-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is APZLFNHVPWUWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O4/c22-17-11-12-26(19(17)20(28)24-16-9-5-2-6-10-16)25-18(27)13-23-21(29)30-14-15-7-3-1-4-8-15/h1-12H,13-14H2,(H,23,29)(H,24,28)(H,25,27).
What are the key properties of benzyl N-[2-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 471.31 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 131736174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).