N-[2-[[4-[(3,4-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide

C27H26F2N4O6 — CID 166684898

IUPACN-[2-[[4-[(3,4-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide
SMILESO=C(CNC(=O)c1cc2ccccc2o1)NC(C[C@@H]1CCCNC1=O)C(=O)C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C27H26F2N4O6/c28-18-8-7-15(10-19(18)29)13-31-27(38)24(35)20(11-17-5-3-9-30-25(17)36)33-23(34)14-32-26(37)22-12-16-4-1-2-6-21(16)39-22/h1-2,4,6-8,10,12,17,20H,3,5,9,11,13-14H2,(H,30,36)(H,31,38)(H,32,37)(H,33,34)/t17-,20?/m0/s1
InChIKeyRINJDPGCKSAHJS-DIMJTDRSSA-N
MW540.52 g/mol
LogP1.73
Rot. Bonds10

About N-[2-[[4-[(3,4-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide

N-[2-[[4-[(3,4-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide (PubChem CID 166684898) has the molecular formula C27H26F2N4O6 and a molecular weight of 540.52 g/mol. Its IUPAC name is N-[2-[[4-[(3,4-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[(3,4-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide
PubChem CID166684898
Molecular FormulaC27H26F2N4O6
Molecular Weight540.52 g/mol
Exact Mass540.18
IUPAC NameN-[2-[[4-[(3,4-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide
SMILESO=C(CNC(=O)c1cc2ccccc2o1)NC(C[C@@H]1CCCNC1=O)C(=O)C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C27H26F2N4O6/c28-18-8-7-15(10-19(18)29)13-31-27(38)24(35)20(11-17-5-3-9-30-25(17)36)33-23(34)14-32-26(37)22-12-16-4-1-2-6-21(16)39-22/h1-2,4,6-8,10,12,17,20H,3,5,9,11,13-14H2,(H,30,36)(H,31,38)(H,32,37)(H,33,34)/t17-,20?/m0/s1
InChIKeyRINJDPGCKSAHJS-DIMJTDRSSA-N
XLogP1.73
TPSA146.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.52
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[[4-[(3,4-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[(3,4-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-[[4-[(3,4-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide (CID 166684898) is N-[2-[[4-[(3,4-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-[[4-[(3,4-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-[[4-[(3,4-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide is O=C(CNC(=O)c1cc2ccccc2o1)NC(C[C@@H]1CCCNC1=O)C(=O)C(=O)NCc1ccc(F)c(F)c1.
What is the InChIKey of N-[2-[[4-[(3,4-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide?
The InChIKey is RINJDPGCKSAHJS-DIMJTDRSSA-N. The full InChI is InChI=1S/C27H26F2N4O6/c28-18-8-7-15(10-19(18)29)13-31-27(38)24(35)20(11-17-5-3-9-30-25(17)36)33-23(34)14-32-26(37)22-12-16-4-1-2-6-21(16)39-22/h1-2,4,6-8,10,12,17,20H,3,5,9,11,13-14H2,(H,30,36)(H,31,38)(H,32,37)(H,33,34)/t17-,20?/m0/s1.
What are the key properties of N-[2-[[4-[(3,4-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide?
N-[2-[[4-[(3,4-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide has a molecular weight of 540.52 g/mol, XLogP of 1.73, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[(3,4-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166684898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).