N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzofuran-5-carboxamide

C25H25N3O5 — CID 166634714

IUPACN-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1-benzofuran-5-carboxamide
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2occc2c1
InChIInChI=1S/C25H25N3O5/c29-15-20(14-19-8-10-26-23(19)30)27-25(32)21(12-16-4-2-1-3-5-16)28-24(31)18-6-7-22-17(13-18)9-11-33-22/h1-7,9,11,13,15,19-21H,8,10,12,14H2,(H,26,30)(H,27,32)(H,28,31)/t19-,20-,21-/m0/s1
InChIKeyHYHVRSBWXVDHDE-ACRUOGEOSA-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-5-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-5-carboxamide (PubChem CID 166634714) 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-5-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-5-carboxamide
PubChem CID166634714
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-5-carboxamide
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2occc2c1
InChIInChI=1S/C25H25N3O5/c29-15-20(14-19-8-10-26-23(19)30)27-25(32)21(12-16-4-2-1-3-5-16)28-24(31)18-6-7-22-17(13-18)9-11-33-22/h1-7,9,11,13,15,19-21H,8,10,12,14H2,(H,26,30)(H,27,32)(H,28,31)/t19-,20-,21-/m0/s1
InChIKeyHYHVRSBWXVDHDE-ACRUOGEOSA-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-5-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-5-carboxamide (CID 166634714) 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-5-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-5-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-5-carboxamide is O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2occc2c1.
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-5-carboxamide?
The InChIKey is HYHVRSBWXVDHDE-ACRUOGEOSA-N. The full InChI is InChI=1S/C25H25N3O5/c29-15-20(14-19-8-10-26-23(19)30)27-25(32)21(12-16-4-2-1-3-5-16)28-24(31)18-6-7-22-17(13-18)9-11-33-22/h1-7,9,11,13,15,19-21H,8,10,12,14H2,(H,26,30)(H,27,32)(H,28,31)/t19-,20-,21-/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-5-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-5-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-5-carboxamide is sourced from PubChem (CID 166634714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).