N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C30H36N4O7 — CID 166625346

IUPACN-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C30H36N4O7/c1-18(2)26(34-28(37)20-8-9-24-25(16-20)41-13-12-40-24)30(39)33-23(14-19-6-4-3-5-7-19)29(38)32-22(17-35)15-21-10-11-31-27(21)36/h3-9,16-18,21-23,26H,10-15H2,1-2H3,(H,31,36)(H,32,38)(H,33,39)(H,34,37)/t21-,22-,23-,26-/m0/s1
InChIKeyDZRSASFIFAAYPM-HZLPDVBGSA-N
MW564.64 g/mol
LogP1.15
Rot. Bonds12

About N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 166625346) has the molecular formula C30H36N4O7 and a molecular weight of 564.64 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID166625346
Molecular FormulaC30H36N4O7
Molecular Weight564.64 g/mol
Exact Mass564.26
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C30H36N4O7/c1-18(2)26(34-28(37)20-8-9-24-25(16-20)41-13-12-40-24)30(39)33-23(14-19-6-4-3-5-7-19)29(38)32-22(17-35)15-21-10-11-31-27(21)36/h3-9,16-18,21-23,26H,10-15H2,1-2H3,(H,31,36)(H,32,38)(H,33,39)(H,34,37)/t21-,22-,23-,26-/m0/s1
InChIKeyDZRSASFIFAAYPM-HZLPDVBGSA-N
XLogP1.15
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 166625346) is N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(C)[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is DZRSASFIFAAYPM-HZLPDVBGSA-N. The full InChI is InChI=1S/C30H36N4O7/c1-18(2)26(34-28(37)20-8-9-24-25(16-20)41-13-12-40-24)30(39)33-23(14-19-6-4-3-5-7-19)29(38)32-22(17-35)15-21-10-11-31-27(21)36/h3-9,16-18,21-23,26H,10-15H2,1-2H3,(H,31,36)(H,32,38)(H,33,39)(H,34,37)/t21-,22-,23-,26-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 564.64 g/mol, XLogP of 1.15, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 166625346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).