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

C27H27FN4O6 — CID 166684900

IUPACN-[2-[[(2S)-4-[(4-fluorophenyl)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)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C27H27FN4O6/c28-19-9-7-16(8-10-19)14-30-27(37)24(34)20(12-18-5-3-11-29-25(18)35)32-23(33)15-31-26(36)22-13-17-4-1-2-6-21(17)38-22/h1-2,4,6-10,13,18,20H,3,5,11-12,14-15H2,(H,29,35)(H,30,37)(H,31,36)(H,32,33)/t18-,20-/m0/s1
InChIKeyWQMOFZYHNAYVTQ-ICSRJNTNSA-N
MW522.53 g/mol
LogP1.59
Rot. Bonds10

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

N-[2-[[(2S)-4-[(4-fluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide (PubChem CID 166684900) has the molecular formula C27H27FN4O6 and a molecular weight of 522.53 g/mol. Its IUPAC name is N-[2-[[(2S)-4-[(4-fluorophenyl)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-[[(2S)-4-[(4-fluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide
PubChem CID166684900
Molecular FormulaC27H27FN4O6
Molecular Weight522.53 g/mol
Exact Mass522.19
IUPAC NameN-[2-[[(2S)-4-[(4-fluorophenyl)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)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C27H27FN4O6/c28-19-9-7-16(8-10-19)14-30-27(37)24(34)20(12-18-5-3-11-29-25(18)35)32-23(33)15-31-26(36)22-13-17-4-1-2-6-21(17)38-22/h1-2,4,6-10,13,18,20H,3,5,11-12,14-15H2,(H,29,35)(H,30,37)(H,31,36)(H,32,33)/t18-,20-/m0/s1
InChIKeyWQMOFZYHNAYVTQ-ICSRJNTNSA-N
XLogP1.59
TPSA146.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-4-[(4-fluorophenyl)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-[[(2S)-4-[(4-fluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide (CID 166684900) is N-[2-[[(2S)-4-[(4-fluorophenyl)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-[[(2S)-4-[(4-fluorophenyl)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-[[(2S)-4-[(4-fluorophenyl)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)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[2-[[(2S)-4-[(4-fluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide?
The InChIKey is WQMOFZYHNAYVTQ-ICSRJNTNSA-N. The full InChI is InChI=1S/C27H27FN4O6/c28-19-9-7-16(8-10-19)14-30-27(37)24(34)20(12-18-5-3-11-29-25(18)35)32-23(33)15-31-26(36)22-13-17-4-1-2-6-21(17)38-22/h1-2,4,6-10,13,18,20H,3,5,11-12,14-15H2,(H,29,35)(H,30,37)(H,31,36)(H,32,33)/t18-,20-/m0/s1.
What are the key properties of N-[2-[[(2S)-4-[(4-fluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-1-benzofuran-2-carboxamide?
N-[2-[[(2S)-4-[(4-fluorophenyl)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 522.53 g/mol, XLogP of 1.59, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-4-[(4-fluorophenyl)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 166684900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).