4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]-methylamino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid

C35H39N5O6 — CID 18551051

IUPAC4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]-methylamino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid
SMILESCN(C(=O)Cc1ccc(NC(=O)N2CCc3ccccc32)cc1)c1ccc(C2CN(C(=O)CN3CCOCC3)CC2C(=O)O)cc1
InChIInChI=1S/C35H39N5O6/c1-37(32(41)20-24-6-10-27(11-7-24)36-35(45)40-15-14-26-4-2-3-5-31(26)40)28-12-8-25(9-13-28)29-21-39(22-30(29)34(43)44)33(42)23-38-16-18-46-19-17-38/h2-13,29-30H,14-23H2,1H3,(H,36,45)(H,43,44)
InChIKeyVXNNSWNONAYGOK-UHFFFAOYSA-N
MW625.73 g/mol
LogP3.45
Rot. Bonds8

About 4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]-methylamino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid

4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]-methylamino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid (PubChem CID 18551051) has the molecular formula C35H39N5O6 and a molecular weight of 625.73 g/mol. Its IUPAC name is 4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]-methylamino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]-methylamino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid
PubChem CID18551051
Molecular FormulaC35H39N5O6
Molecular Weight625.73 g/mol
Exact Mass625.29
IUPAC Name4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]-methylamino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid
SMILESCN(C(=O)Cc1ccc(NC(=O)N2CCc3ccccc32)cc1)c1ccc(C2CN(C(=O)CN3CCOCC3)CC2C(=O)O)cc1
InChIInChI=1S/C35H39N5O6/c1-37(32(41)20-24-6-10-27(11-7-24)36-35(45)40-15-14-26-4-2-3-5-31(26)40)28-12-8-25(9-13-28)29-21-39(22-30(29)34(43)44)33(42)23-38-16-18-46-19-17-38/h2-13,29-30H,14-23H2,1H3,(H,36,45)(H,43,44)
InChIKeyVXNNSWNONAYGOK-UHFFFAOYSA-N
XLogP3.45
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.73
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]-methylamino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]-methylamino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid (CID 18551051) is 4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]-methylamino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]-methylamino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]-methylamino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid is CN(C(=O)Cc1ccc(NC(=O)N2CCc3ccccc32)cc1)c1ccc(C2CN(C(=O)CN3CCOCC3)CC2C(=O)O)cc1.
What is the InChIKey of 4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]-methylamino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VXNNSWNONAYGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O6/c1-37(32(41)20-24-6-10-27(11-7-24)36-35(45)40-15-14-26-4-2-3-5-31(26)40)28-12-8-25(9-13-28)29-21-39(22-30(29)34(43)44)33(42)23-38-16-18-46-19-17-38/h2-13,29-30H,14-23H2,1H3,(H,36,45)(H,43,44).
What are the key properties of 4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]-methylamino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid?
4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]-methylamino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid has a molecular weight of 625.73 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]-methylamino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 18551051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).