3-benzyl-4-[[4-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C30H29N3O4S — CID 67209714

IUPAC3-benzyl-4-[[4-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccc(OCC3CC3)nc2)cs1
InChIInChI=1S/C30H29N3O4S/c1-33(29(36)23(16-28(34)35)15-20-7-3-2-4-8-20)30-32-26(19-38-30)25-10-6-5-9-24(25)22-13-14-27(31-17-22)37-18-21-11-12-21/h2-10,13-14,17,19,21,23H,11-12,15-16,18H2,1H3,(H,34,35)
InChIKeyVNHZEHJTUAOHEA-UHFFFAOYSA-N
MW527.65 g/mol
LogP5.96
Rot. Bonds11

About 3-benzyl-4-[[4-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

3-benzyl-4-[[4-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67209714) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-benzyl-4-[[4-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[[4-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID67209714
Molecular FormulaC30H29N3O4S
Molecular Weight527.65 g/mol
Exact Mass527.19
IUPAC Name3-benzyl-4-[[4-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccc(OCC3CC3)nc2)cs1
InChIInChI=1S/C30H29N3O4S/c1-33(29(36)23(16-28(34)35)15-20-7-3-2-4-8-20)30-32-26(19-38-30)25-10-6-5-9-24(25)22-13-14-27(31-17-22)37-18-21-11-12-21/h2-10,13-14,17,19,21,23H,11-12,15-16,18H2,1H3,(H,34,35)
InChIKeyVNHZEHJTUAOHEA-UHFFFAOYSA-N
XLogP5.96
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[4-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[[4-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 67209714) is 3-benzyl-4-[[4-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[[4-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[[4-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is CN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccc(OCC3CC3)nc2)cs1.
What is the InChIKey of 3-benzyl-4-[[4-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is VNHZEHJTUAOHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-33(29(36)23(16-28(34)35)15-20-7-3-2-4-8-20)30-32-26(19-38-30)25-10-6-5-9-24(25)22-13-14-27(31-17-22)37-18-21-11-12-21/h2-10,13-14,17,19,21,23H,11-12,15-16,18H2,1H3,(H,34,35).
What are the key properties of 3-benzyl-4-[[4-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
3-benzyl-4-[[4-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 527.65 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[[4-[2-[6-(cyclopropylmethoxy)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67209714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).