4-[2-[4-[[2-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-2-morpholin-4-ylacetyl]pyrrolidine-3-carboxylic acid

C34H37N5O7 — CID 70126381

IUPAC4-[2-[4-[[2-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-2-morpholin-4-ylacetyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1Nc1nc2ccc(CC(=O)N(C)c3ccc(C(C(=O)C4CNCC4C(=O)O)N4CCOCC4)cc3)cc2o1
InChIInChI=1S/C34H37N5O7/c1-38(30(40)18-21-7-12-27-29(17-21)46-34(37-27)36-26-5-3-4-6-28(26)44-2)23-10-8-22(9-11-23)31(39-13-15-45-16-14-39)32(41)24-19-35-20-25(24)33(42)43/h3-12,17,24-25,31,35H,13-16,18-20H2,1-2H3,(H,36,37)(H,42,43)
InChIKeyZQTCHNYJBSVNEC-UHFFFAOYSA-N
MW627.70 g/mol
LogP3.65
Rot. Bonds11

About 4-[2-[4-[[2-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-2-morpholin-4-ylacetyl]pyrrolidine-3-carboxylic acid

4-[2-[4-[[2-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-2-morpholin-4-ylacetyl]pyrrolidine-3-carboxylic acid (PubChem CID 70126381) has the molecular formula C34H37N5O7 and a molecular weight of 627.70 g/mol. Its IUPAC name is 4-[2-[4-[[2-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-2-morpholin-4-ylacetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-[[2-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-2-morpholin-4-ylacetyl]pyrrolidine-3-carboxylic acid
PubChem CID70126381
Molecular FormulaC34H37N5O7
Molecular Weight627.70 g/mol
Exact Mass627.27
IUPAC Name4-[2-[4-[[2-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-2-morpholin-4-ylacetyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1Nc1nc2ccc(CC(=O)N(C)c3ccc(C(C(=O)C4CNCC4C(=O)O)N4CCOCC4)cc3)cc2o1
InChIInChI=1S/C34H37N5O7/c1-38(30(40)18-21-7-12-27-29(17-21)46-34(37-27)36-26-5-3-4-6-28(26)44-2)23-10-8-22(9-11-23)31(39-13-15-45-16-14-39)32(41)24-19-35-20-25(24)33(42)43/h3-12,17,24-25,31,35H,13-16,18-20H2,1-2H3,(H,36,37)(H,42,43)
InChIKeyZQTCHNYJBSVNEC-UHFFFAOYSA-N
XLogP3.65
TPSA146.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.70
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-2-morpholin-4-ylacetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-[2-[4-[[2-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-2-morpholin-4-ylacetyl]pyrrolidine-3-carboxylic acid (CID 70126381) is 4-[2-[4-[[2-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-2-morpholin-4-ylacetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-[2-[4-[[2-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-2-morpholin-4-ylacetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-[2-[4-[[2-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-2-morpholin-4-ylacetyl]pyrrolidine-3-carboxylic acid is COc1ccccc1Nc1nc2ccc(CC(=O)N(C)c3ccc(C(C(=O)C4CNCC4C(=O)O)N4CCOCC4)cc3)cc2o1.
What is the InChIKey of 4-[2-[4-[[2-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-2-morpholin-4-ylacetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZQTCHNYJBSVNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O7/c1-38(30(40)18-21-7-12-27-29(17-21)46-34(37-27)36-26-5-3-4-6-28(26)44-2)23-10-8-22(9-11-23)31(39-13-15-45-16-14-39)32(41)24-19-35-20-25(24)33(42)43/h3-12,17,24-25,31,35H,13-16,18-20H2,1-2H3,(H,36,37)(H,42,43).
What are the key properties of 4-[2-[4-[[2-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-2-morpholin-4-ylacetyl]pyrrolidine-3-carboxylic acid?
4-[2-[4-[[2-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-2-morpholin-4-ylacetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 627.70 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[2-[2-(2-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-2-morpholin-4-ylacetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70126381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).