tert-butyl 2-[4-[[2-(4-phenylmethoxyphenyl)benzoyl]amino]anilino]-3-pyridin-2-ylpropanoate

C38H37N3O4 — CID 90762058

IUPACtert-butyl 2-[4-[[2-(4-phenylmethoxyphenyl)benzoyl]amino]anilino]-3-pyridin-2-ylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccn1)Nc1ccc(NC(=O)c2ccccc2-c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C38H37N3O4/c1-38(2,3)45-37(43)35(25-31-13-9-10-24-39-31)40-29-18-20-30(21-19-29)41-36(42)34-15-8-7-14-33(34)28-16-22-32(23-17-28)44-26-27-11-5-4-6-12-27/h4-24,35,40H,25-26H2,1-3H3,(H,41,42)
InChIKeyKDGLGSDDJBPXFD-UHFFFAOYSA-N
MW599.73 g/mol
LogP7.94
Rot. Bonds11

About tert-butyl 2-[4-[[2-(4-phenylmethoxyphenyl)benzoyl]amino]anilino]-3-pyridin-2-ylpropanoate

tert-butyl 2-[4-[[2-(4-phenylmethoxyphenyl)benzoyl]amino]anilino]-3-pyridin-2-ylpropanoate (PubChem CID 90762058) has the molecular formula C38H37N3O4 and a molecular weight of 599.73 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-(4-phenylmethoxyphenyl)benzoyl]amino]anilino]-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-(4-phenylmethoxyphenyl)benzoyl]amino]anilino]-3-pyridin-2-ylpropanoate
PubChem CID90762058
Molecular FormulaC38H37N3O4
Molecular Weight599.73 g/mol
Exact Mass599.28
IUPAC Nametert-butyl 2-[4-[[2-(4-phenylmethoxyphenyl)benzoyl]amino]anilino]-3-pyridin-2-ylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccn1)Nc1ccc(NC(=O)c2ccccc2-c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C38H37N3O4/c1-38(2,3)45-37(43)35(25-31-13-9-10-24-39-31)40-29-18-20-30(21-19-29)41-36(42)34-15-8-7-14-33(34)28-16-22-32(23-17-28)44-26-27-11-5-4-6-12-27/h4-24,35,40H,25-26H2,1-3H3,(H,41,42)
InChIKeyKDGLGSDDJBPXFD-UHFFFAOYSA-N
XLogP7.94
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-[[4-[(1-oxo-3-pyridin-2-ylpropan-2-yl)amino]phenyl]carbamoyl]phenyl]phenyl] methanesulfonate
CID 91545778
4-[2-[[4-(2-pyridin-2-ylethylamino)phenyl]carbamoyl]phenyl]benzoic acid
CID 142663018
tert-butyl (2R)-3-phenyl-2-(pyridin-2-ylamino)propanoate
CID 132549421
2-methylsulfanyl-N-(4-phenylmethoxyphenyl)pyridine-3-carboxamide
CID 2446896
2-[[5-fluoro-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid
CID 58629312
tert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 70132915
2-[(4-phenylmethoxyphenyl)carbamoyl]benzoate
CID 7033170
2-iodo-N-(4-phenylmethoxyphenyl)benzamide
CID 615692
1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate
CID 174380677
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 10231726
N-(4-phenylmethoxyphenyl)naphthalene-1-carboxamide
CID 1336313
N-(4-phenylmethoxyphenyl)-2-pyridin-2-ylquinoline-4-carboxamide
CID 1257102

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-(4-phenylmethoxyphenyl)benzoyl]amino]anilino]-3-pyridin-2-ylpropanoate?
The IUPAC name of tert-butyl 2-[4-[[2-(4-phenylmethoxyphenyl)benzoyl]amino]anilino]-3-pyridin-2-ylpropanoate (CID 90762058) is tert-butyl 2-[4-[[2-(4-phenylmethoxyphenyl)benzoyl]amino]anilino]-3-pyridin-2-ylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-(4-phenylmethoxyphenyl)benzoyl]amino]anilino]-3-pyridin-2-ylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[[2-(4-phenylmethoxyphenyl)benzoyl]amino]anilino]-3-pyridin-2-ylpropanoate is CC(C)(C)OC(=O)C(Cc1ccccn1)Nc1ccc(NC(=O)c2ccccc2-c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[[2-(4-phenylmethoxyphenyl)benzoyl]amino]anilino]-3-pyridin-2-ylpropanoate?
The InChIKey is KDGLGSDDJBPXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N3O4/c1-38(2,3)45-37(43)35(25-31-13-9-10-24-39-31)40-29-18-20-30(21-19-29)41-36(42)34-15-8-7-14-33(34)28-16-22-32(23-17-28)44-26-27-11-5-4-6-12-27/h4-24,35,40H,25-26H2,1-3H3,(H,41,42).
What are the key properties of tert-butyl 2-[4-[[2-(4-phenylmethoxyphenyl)benzoyl]amino]anilino]-3-pyridin-2-ylpropanoate?
tert-butyl 2-[4-[[2-(4-phenylmethoxyphenyl)benzoyl]amino]anilino]-3-pyridin-2-ylpropanoate has a molecular weight of 599.73 g/mol, XLogP of 7.94, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-(4-phenylmethoxyphenyl)benzoyl]amino]anilino]-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 90762058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).