(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]hexanoate

C33H36N4O6 — CID 89171736

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]hexanoate
SMILESO=C(Cc1ccc2ccccc2c1)N[C@@H](CC1CNc2ccccc21)C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C33H36N4O6/c38-29(19-22-13-14-23-8-3-4-9-24(23)18-22)36-28(20-25-21-35-27-11-6-5-10-26(25)27)33(42)34-17-7-1-2-12-32(41)43-37-30(39)15-16-31(37)40/h3-6,8-11,13-14,18,25,28,35H,1-2,7,12,15-17,19-21H2,(H,34,42)(H,36,38)/t25?,28-/m0/s1
InChIKeyFAODCQJCLCJOOM-NMXAJACMSA-N
MW584.67 g/mol
LogP3.75
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]hexanoate (PubChem CID 89171736) has the molecular formula C33H36N4O6 and a molecular weight of 584.67 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]hexanoate
PubChem CID89171736
Molecular FormulaC33H36N4O6
Molecular Weight584.67 g/mol
Exact Mass584.26
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]hexanoate
SMILESO=C(Cc1ccc2ccccc2c1)N[C@@H](CC1CNc2ccccc21)C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C33H36N4O6/c38-29(19-22-13-14-23-8-3-4-9-24(23)18-22)36-28(20-25-21-35-27-11-6-5-10-26(25)27)33(42)34-17-7-1-2-12-32(41)43-37-30(39)15-16-31(37)40/h3-6,8-11,13-14,18,25,28,35H,1-2,7,12,15-17,19-21H2,(H,34,42)(H,36,38)/t25?,28-/m0/s1
InChIKeyFAODCQJCLCJOOM-NMXAJACMSA-N
XLogP3.75
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]hexanoate (CID 89171736) is (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]hexanoate is O=C(Cc1ccc2ccccc2c1)N[C@@H](CC1CNc2ccccc21)C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]hexanoate?
The InChIKey is FAODCQJCLCJOOM-NMXAJACMSA-N. The full InChI is InChI=1S/C33H36N4O6/c38-29(19-22-13-14-23-8-3-4-9-24(23)18-22)36-28(20-25-21-35-27-11-6-5-10-26(25)27)33(42)34-17-7-1-2-12-32(41)43-37-30(39)15-16-31(37)40/h3-6,8-11,13-14,18,25,28,35H,1-2,7,12,15-17,19-21H2,(H,34,42)(H,36,38)/t25?,28-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]hexanoate has a molecular weight of 584.67 g/mol, XLogP of 3.75, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-3-(2,3-dihydro-1H-indol-3-yl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]hexanoate is sourced from PubChem (CID 89171736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).