tert-butyl N-[1-[[2-methyl-5-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate

C20H26N4O4 — CID 90200402

IUPACtert-butyl N-[1-[[2-methyl-5-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C(=O)Nc2ccccc2)n1NC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26N4O4/c1-13-11-12-16(18(26)22-15-9-7-6-8-10-15)24(13)23-17(25)14(2)21-19(27)28-20(3,4)5/h6-12,14H,1-5H3,(H,21,27)(H,22,26)(H,23,25)
InChIKeyNXEQJBAWUWAKET-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.03
Rot. Bonds5

About tert-butyl N-[1-[[2-methyl-5-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-methyl-5-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 90200402) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-methyl-5-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-methyl-5-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID90200402
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Nametert-butyl N-[1-[[2-methyl-5-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C(=O)Nc2ccccc2)n1NC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26N4O4/c1-13-11-12-16(18(26)22-15-9-7-6-8-10-15)24(13)23-17(25)14(2)21-19(27)28-20(3,4)5/h6-12,14H,1-5H3,(H,21,27)(H,22,26)(H,23,25)
InChIKeyNXEQJBAWUWAKET-UHFFFAOYSA-N
XLogP3.03
TPSA101.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-methyl-5-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-methyl-5-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate (CID 90200402) is tert-butyl N-[1-[[2-methyl-5-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-methyl-5-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-methyl-5-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate is Cc1ccc(C(=O)Nc2ccccc2)n1NC(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[2-methyl-5-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is NXEQJBAWUWAKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-13-11-12-16(18(26)22-15-9-7-6-8-10-15)24(13)23-17(25)14(2)21-19(27)28-20(3,4)5/h6-12,14H,1-5H3,(H,21,27)(H,22,26)(H,23,25).
What are the key properties of tert-butyl N-[1-[[2-methyl-5-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-methyl-5-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 386.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-methyl-5-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90200402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).