[1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid

C23H23BrN4O5 — CID 90102626

IUPAC[1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid
SMILESO=C(O)NC(CCOCc1ccccc1)C(=O)Nn1ccc(Br)c1C(=O)Nc1ccccc1
InChIInChI=1S/C23H23BrN4O5/c24-18-11-13-28(20(18)22(30)25-17-9-5-2-6-10-17)27-21(29)19(26-23(31)32)12-14-33-15-16-7-3-1-4-8-16/h1-11,13,19,26H,12,14-15H2,(H,25,30)(H,27,29)(H,31,32)
InChIKeyNTOIDDKCJYFNHI-UHFFFAOYSA-N
MW515.36 g/mol
LogP3.82
Rot. Bonds10

About [1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid

[1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid (PubChem CID 90102626) has the molecular formula C23H23BrN4O5 and a molecular weight of 515.36 g/mol. Its IUPAC name is [1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid
PubChem CID90102626
Molecular FormulaC23H23BrN4O5
Molecular Weight515.36 g/mol
Exact Mass514.09
IUPAC Name[1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid
SMILESO=C(O)NC(CCOCc1ccccc1)C(=O)Nn1ccc(Br)c1C(=O)Nc1ccccc1
InChIInChI=1S/C23H23BrN4O5/c24-18-11-13-28(20(18)22(30)25-17-9-5-2-6-10-17)27-21(29)19(26-23(31)32)12-14-33-15-16-7-3-1-4-8-16/h1-11,13,19,26H,12,14-15H2,(H,25,30)(H,27,29)(H,31,32)
InChIKeyNTOIDDKCJYFNHI-UHFFFAOYSA-N
XLogP3.82
TPSA121.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.36
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid?
The IUPAC name of [1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid (CID 90102626) is [1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid?
The canonical SMILES for [1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid is O=C(O)NC(CCOCc1ccccc1)C(=O)Nn1ccc(Br)c1C(=O)Nc1ccccc1.
What is the InChIKey of [1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid?
The InChIKey is NTOIDDKCJYFNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O5/c24-18-11-13-28(20(18)22(30)25-17-9-5-2-6-10-17)27-21(29)19(26-23(31)32)12-14-33-15-16-7-3-1-4-8-16/h1-11,13,19,26H,12,14-15H2,(H,25,30)(H,27,29)(H,31,32).
What are the key properties of [1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid?
[1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid has a molecular weight of 515.36 g/mol, XLogP of 3.82, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-bromo-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxo-4-phenylmethoxybutan-2-yl]carbamic acid is sourced from PubChem (CID 90102626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).