(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C32H40N2O4 — CID 100549457

IUPAC(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1cccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C32H40N2O4/c1-23(2)33-31(36)29(20-24-11-8-7-9-12-24)34(21-25-13-10-14-28(19-25)37-6)30(35)22-38-27-17-15-26(16-18-27)32(3,4)5/h7-19,23,29H,20-22H2,1-6H3,(H,33,36)/t29-/m1/s1
InChIKeyIKGHLEGVMSOPIW-GDLZYMKVSA-N
MW516.68 g/mol
LogP5.54
Rot. Bonds11

About (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100549457) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100549457
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1cccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C32H40N2O4/c1-23(2)33-31(36)29(20-24-11-8-7-9-12-24)34(21-25-13-10-14-28(19-25)37-6)30(35)22-38-27-17-15-26(16-18-27)32(3,4)5/h7-19,23,29H,20-22H2,1-6H3,(H,33,36)/t29-/m1/s1
InChIKeyIKGHLEGVMSOPIW-GDLZYMKVSA-N
XLogP5.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195357
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100545985
2-[[2-(4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133151136
2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132672100
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100549355
2-[[2-(4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150973
(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527224
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133151122
2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133151206
4-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100549072
N-ethyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 132616204
(2S)-2-[benzyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 100732341

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100549457) is (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1cccc(CN(C(=O)COc2ccc(C(C)(C)C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1.
What is the InChIKey of (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is IKGHLEGVMSOPIW-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-23(2)33-31(36)29(20-24-11-8-7-9-12-24)34(21-25-13-10-14-28(19-25)37-6)30(35)22-38-27-17-15-26(16-18-27)32(3,4)5/h7-19,23,29H,20-22H2,1-6H3,(H,33,36)/t29-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 516.68 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100549457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).