N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C25H27N3O6 — CID 145343806

IUPACN-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C25H27N3O6/c29-15-18(14-17-9-10-26-23(17)30)27-25(32)20(13-16-5-2-1-3-6-16)28-24(31)19-7-4-8-21-22(19)34-12-11-33-21/h1-8,15,17-18,20H,9-14H2,(H,26,30)(H,27,32)(H,28,31)/t17-,18-,20-/m0/s1
InChIKeyHQBGJISGMNPOIV-BJLQDIEVSA-N
MW465.51 g/mol
LogP1.01
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]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 145343806) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 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]-2,3-dihydro-1,4-benzodioxine-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]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID145343806
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC NameN-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C25H27N3O6/c29-15-18(14-17-9-10-26-23(17)30)27-25(32)20(13-16-5-2-1-3-6-16)28-24(31)19-7-4-8-21-22(19)34-12-11-33-21/h1-8,15,17-18,20H,9-14H2,(H,26,30)(H,27,32)(H,28,31)/t17-,18-,20-/m0/s1
InChIKeyHQBGJISGMNPOIV-BJLQDIEVSA-N
XLogP1.01
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]-2,3-dihydro-1,4-benzodioxine-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]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 145343806) is N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-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]-2,3-dihydro-1,4-benzodioxine-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]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2c1OCCO2.
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]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is HQBGJISGMNPOIV-BJLQDIEVSA-N. The full InChI is InChI=1S/C25H27N3O6/c29-15-18(14-17-9-10-26-23(17)30)27-25(32)20(13-16-5-2-1-3-6-16)28-24(31)19-7-4-8-21-22(19)34-12-11-33-21/h1-8,15,17-18,20H,9-14H2,(H,26,30)(H,27,32)(H,28,31)/t17-,18-,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]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 1.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 145343806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).