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

C24H25N3O6 — CID 145343822

IUPACN-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H25N3O6/c28-13-18(11-17-8-9-25-22(17)29)26-24(31)19(10-15-4-2-1-3-5-15)27-23(30)16-6-7-20-21(12-16)33-14-32-20/h1-7,12-13,17-19H,8-11,14H2,(H,25,29)(H,26,31)(H,27,30)/t17-,18-,19-/m0/s1
InChIKeySIAOKSJKWWLBHX-FHWLQOOXSA-N
MW451.48 g/mol
LogP0.97
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]-1,3-benzodioxole-5-carboxamide

N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 145343822) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 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]-1,3-benzodioxole-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]-1,3-benzodioxole-5-carboxamide
PubChem CID145343822
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC NameN-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H25N3O6/c28-13-18(11-17-8-9-25-22(17)29)26-24(31)19(10-15-4-2-1-3-5-15)27-23(30)16-6-7-20-21(12-16)33-14-32-20/h1-7,12-13,17-19H,8-11,14H2,(H,25,29)(H,26,31)(H,27,30)/t17-,18-,19-/m0/s1
InChIKeySIAOKSJKWWLBHX-FHWLQOOXSA-N
XLogP0.97
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 50.97
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]-1,3-benzodioxole-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]-1,3-benzodioxole-5-carboxamide (CID 145343822) is N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1,3-benzodioxole-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]-1,3-benzodioxole-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]-1,3-benzodioxole-5-carboxamide is O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCO2.
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]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SIAOKSJKWWLBHX-FHWLQOOXSA-N. The full InChI is InChI=1S/C24H25N3O6/c28-13-18(11-17-8-9-25-22(17)29)26-24(31)19(10-15-4-2-1-3-5-15)27-23(30)16-6-7-20-21(12-16)33-14-32-20/h1-7,12-13,17-19H,8-11,14H2,(H,25,29)(H,26,31)(H,27,30)/t17-,18-,19-/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]-1,3-benzodioxole-5-carboxamide?
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 0.97, 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]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 145343822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).