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

C31H36Br2N2O3 — CID 100527125

IUPAC(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C31H36Br2N2O3/c1-21(2)34-30(37)27(17-22-9-7-6-8-10-22)35(19-23-11-14-25(32)15-12-23)29(36)20-38-28-16-13-24(18-26(28)33)31(3,4)5/h6-16,18,21,27H,17,19-20H2,1-5H3,(H,34,37)/t27-/m1/s1
InChIKeyHEFQMJZEQJTVGA-HHHXNRCGSA-N
MW644.45 g/mol
LogP7.05
Rot. Bonds10

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

(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100527125) has the molecular formula C31H36Br2N2O3 and a molecular weight of 644.45 g/mol. Its IUPAC name is (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100527125
Molecular FormulaC31H36Br2N2O3
Molecular Weight644.45 g/mol
Exact Mass642.11
IUPAC Name(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C31H36Br2N2O3/c1-21(2)34-30(37)27(17-22-9-7-6-8-10-22)35(19-23-11-14-25(32)15-12-23)29(36)20-38-28-16-13-24(18-26(28)33)31(3,4)5/h6-16,18,21,27H,17,19-20H2,1-5H3,(H,34,37)/t27-/m1/s1
InChIKeyHEFQMJZEQJTVGA-HHHXNRCGSA-N
XLogP7.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.45
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257850
(2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 100732224
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195687
2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257851
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100549355
(2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528494
(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527224
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227990
2-[benzyl-[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195350
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100505031
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132630546
2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257607

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100527125) is (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is HEFQMJZEQJTVGA-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H36Br2N2O3/c1-21(2)34-30(37)27(17-22-9-7-6-8-10-22)35(19-23-11-14-25(32)15-12-23)29(36)20-38-28-16-13-24(18-26(28)33)31(3,4)5/h6-16,18,21,27H,17,19-20H2,1-5H3,(H,34,37)/t27-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 644.45 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100527125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).