N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzofuran-2-carboxamide

C25H25N3O5 — CID 145343870

IUPACN-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzofuran-2-carboxamide
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C25H25N3O5/c29-15-19(13-18-10-11-26-23(18)30)27-24(31)20(12-16-6-2-1-3-7-16)28-25(32)22-14-17-8-4-5-9-21(17)33-22/h1-9,14-15,18-20H,10-13H2,(H,26,30)(H,27,31)(H,28,32)/t18-,19-,20-/m0/s1
InChIKeyGMDMXLGBCBVPKJ-UFYCRDLUSA-N
MW447.49 g/mol
LogP1.98
Rot. Bonds9

About N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzofuran-2-carboxamide

N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 145343870) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID145343870
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC NameN-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzofuran-2-carboxamide
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C25H25N3O5/c29-15-19(13-18-10-11-26-23(18)30)27-24(31)20(12-16-6-2-1-3-7-16)28-25(32)22-14-17-8-4-5-9-21(17)33-22/h1-9,14-15,18-20H,10-13H2,(H,26,30)(H,27,31)(H,28,32)/t18-,19-,20-/m0/s1
InChIKeyGMDMXLGBCBVPKJ-UFYCRDLUSA-N
XLogP1.98
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzofuran-2-carboxamide (CID 145343870) is N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzofuran-2-carboxamide is O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2o1.
What is the InChIKey of N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is GMDMXLGBCBVPKJ-UFYCRDLUSA-N. The full InChI is InChI=1S/C25H25N3O5/c29-15-19(13-18-10-11-26-23(18)30)27-24(31)20(12-16-6-2-1-3-7-16)28-25(32)22-14-17-8-4-5-9-21(17)33-22/h1-9,14-15,18-20H,10-13H2,(H,26,30)(H,27,31)(H,28,32)/t18-,19-,20-/m0/s1.
What are the key properties of N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzofuran-2-carboxamide?
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 145343870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).