(2S)-N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C33H42N2O4 — CID 100713001

IUPAC(2S)-N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C33H42N2O4/c1-6-7-20-34-32(37)29(22-25-14-9-8-10-15-25)35(23-26-16-13-17-27(21-26)38-5)31(36)24-39-30-19-12-11-18-28(30)33(2,3)4/h8-19,21,29H,6-7,20,22-24H2,1-5H3,(H,34,37)/t29-/m0/s1
InChIKeyBBHBARKQBNQSIK-LJAQVGFWSA-N
MW530.71 g/mol
LogP5.93
Rot. Bonds13

About (2S)-N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100713001) has the molecular formula C33H42N2O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100713001
Molecular FormulaC33H42N2O4
Molecular Weight530.71 g/mol
Exact Mass530.31
IUPAC Name(2S)-N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)(C)C
InChIInChI=1S/C33H42N2O4/c1-6-7-20-34-32(37)29(22-25-14-9-8-10-15-25)35(23-26-16-13-17-27(21-26)38-5)31(36)24-39-30-19-12-11-18-28(30)33(2,3)4/h8-19,21,29H,6-7,20,22-24H2,1-5H3,(H,34,37)/t29-/m0/s1
InChIKeyBBHBARKQBNQSIK-LJAQVGFWSA-N
XLogP5.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201205
N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132718138
N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153392
(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100706391
N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133204750
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100711383
N-ethyl-2-[[2-(2-methoxyphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 132616203
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132619944
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100616758
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132664101
(2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100712142
N-butyl-2-[(3-methoxyphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide
CID 132718151

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 100713001) is (2S)-N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C(C)(C)C.
What is the InChIKey of (2S)-N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is BBHBARKQBNQSIK-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H42N2O4/c1-6-7-20-34-32(37)29(22-25-14-9-8-10-15-25)35(23-26-16-13-17-27(21-26)38-5)31(36)24-39-30-19-12-11-18-28(30)33(2,3)4/h8-19,21,29H,6-7,20,22-24H2,1-5H3,(H,34,37)/t29-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 530.71 g/mol, XLogP of 5.93, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100713001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).