N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-pyrrol-1-ylphenyl)furan-2-carboxamide

C30H26N4O3 — CID 167098835

IUPACN-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-pyrrol-1-ylphenyl)furan-2-carboxamide
SMILESC[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-n2cccc2)cc1)c1ccccc1
InChIInChI=1S/C30H26N4O3/c1-22(23-9-3-2-4-10-23)32-29(35)28(24-11-7-17-31-21-24)34(30(36)27-12-8-20-37-27)26-15-13-25(14-16-26)33-18-5-6-19-33/h2-22,28H,1H3,(H,32,35)/t22-,28?/m0/s1
InChIKeyWVXFUFQTNVWHME-XYXHBKGXSA-N
MW490.56 g/mol
LogP5.73
Rot. Bonds8

About N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-pyrrol-1-ylphenyl)furan-2-carboxamide

N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-pyrrol-1-ylphenyl)furan-2-carboxamide (PubChem CID 167098835) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-pyrrol-1-ylphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-pyrrol-1-ylphenyl)furan-2-carboxamide
PubChem CID167098835
Molecular FormulaC30H26N4O3
Molecular Weight490.56 g/mol
Exact Mass490.20
IUPAC NameN-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-pyrrol-1-ylphenyl)furan-2-carboxamide
SMILESC[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-n2cccc2)cc1)c1ccccc1
InChIInChI=1S/C30H26N4O3/c1-22(23-9-3-2-4-10-23)32-29(35)28(24-11-7-17-31-21-24)34(30(36)27-12-8-20-37-27)26-15-13-25(14-16-26)33-18-5-6-19-33/h2-22,28H,1H3,(H,32,35)/t22-,28?/m0/s1
InChIKeyWVXFUFQTNVWHME-XYXHBKGXSA-N
XLogP5.73
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-pyrrol-1-ylphenyl)furan-2-carboxamide?
The IUPAC name of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-pyrrol-1-ylphenyl)furan-2-carboxamide (CID 167098835) is N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-pyrrol-1-ylphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-pyrrol-1-ylphenyl)furan-2-carboxamide?
The canonical SMILES for N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-pyrrol-1-ylphenyl)furan-2-carboxamide is C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-n2cccc2)cc1)c1ccccc1.
What is the InChIKey of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-pyrrol-1-ylphenyl)furan-2-carboxamide?
The InChIKey is WVXFUFQTNVWHME-XYXHBKGXSA-N. The full InChI is InChI=1S/C30H26N4O3/c1-22(23-9-3-2-4-10-23)32-29(35)28(24-11-7-17-31-21-24)34(30(36)27-12-8-20-37-27)26-15-13-25(14-16-26)33-18-5-6-19-33/h2-22,28H,1H3,(H,32,35)/t22-,28?/m0/s1.
What are the key properties of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-pyrrol-1-ylphenyl)furan-2-carboxamide?
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-pyrrol-1-ylphenyl)furan-2-carboxamide has a molecular weight of 490.56 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-pyrrol-1-ylphenyl)furan-2-carboxamide is sourced from PubChem (CID 167098835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).