4-[(2S)-2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-methyl-1,3-benzoxazol-2-yl)anilino]-3-oxopropyl]-N-propylbenzamide

C43H43N3O3 — CID 122692033

IUPAC4-[(2S)-2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-methyl-1,3-benzoxazol-2-yl)anilino]-3-oxopropyl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(C[C@H](C(=O)Nc2ccc(-c3nc4c(C)cccc4o3)cc2)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C43H43N3O3/c1-6-26-44-40(47)33-12-10-29(11-13-33)27-37(32-16-14-30(15-17-32)31-18-22-35(23-19-31)43(3,4)5)41(48)45-36-24-20-34(21-25-36)42-46-39-28(2)8-7-9-38(39)49-42/h7-25,37H,6,26-27H2,1-5H3,(H,44,47)(H,45,48)/t37-/m0/s1
InChIKeyUSPORXOFCOOVDW-QNGWXLTQSA-N
MW649.83 g/mol
LogP9.87
Rot. Bonds10

About 4-[(2S)-2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-methyl-1,3-benzoxazol-2-yl)anilino]-3-oxopropyl]-N-propylbenzamide

4-[(2S)-2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-methyl-1,3-benzoxazol-2-yl)anilino]-3-oxopropyl]-N-propylbenzamide (PubChem CID 122692033) has the molecular formula C43H43N3O3 and a molecular weight of 649.83 g/mol. Its IUPAC name is 4-[(2S)-2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-methyl-1,3-benzoxazol-2-yl)anilino]-3-oxopropyl]-N-propylbenzamide.

Molecular Properties

Compound Name4-[(2S)-2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-methyl-1,3-benzoxazol-2-yl)anilino]-3-oxopropyl]-N-propylbenzamide
PubChem CID122692033
Molecular FormulaC43H43N3O3
Molecular Weight649.83 g/mol
Exact Mass649.33
IUPAC Name4-[(2S)-2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-methyl-1,3-benzoxazol-2-yl)anilino]-3-oxopropyl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(C[C@H](C(=O)Nc2ccc(-c3nc4c(C)cccc4o3)cc2)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C43H43N3O3/c1-6-26-44-40(47)33-12-10-29(11-13-33)27-37(32-16-14-30(15-17-32)31-18-22-35(23-19-31)43(3,4)5)41(48)45-36-24-20-34(21-25-36)42-46-39-28(2)8-7-9-38(39)49-42/h7-25,37H,6,26-27H2,1-5H3,(H,44,47)(H,45,48)/t37-/m0/s1
InChIKeyUSPORXOFCOOVDW-QNGWXLTQSA-N
XLogP9.87
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.83
LogP ≤ 59.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[(2R)-3-anilino-2-[4-(4-tert-butylphenyl)phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 139427313
[[4-[3-[4-(1-benzofuran-2-yl)anilino]-2-(4-tert-butylphenyl)-3-oxopropyl]benzoyl]amino]methanesulfonic acid
CID 88866810
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867505
2-[[4-[2-(4-tert-butylphenyl)-3-[4-[4-(cyanomethyl)phenyl]anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88866888
(2R)-3-(4-butanoylphenyl)-2-[4-(4-tert-butylphenyl)phenyl]-N-[4-(2,4-dimethylphenyl)phenyl]propanamide
CID 161130998
2-[[4-[2-(4-tert-butylphenyl)-3-(3-iodoanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88866804
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(2,4-dichlorophenyl)-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867445
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[3-methyl-4-(2,3,4-trichlorophenyl)anilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867300
4-[4-[3-[4-(1,3-benzoxazol-2-yl)anilino]-2-[4-(2,2-dimethylpropoxy)phenyl]-3-oxopropyl]phenyl]-4-oxobutane-1-sulfonic acid
CID 152948955
tert-butyl 4-[(2R)-2-[4-(4-tert-butylphenyl)phenyl]-3-oxo-3-[4-(2,4,6-trimethylphenyl)anilino]propyl]benzoate
CID 139427301
2-[[4-[2-(4-tert-butylphenyl)-3-(3,4-dichloroanilino)-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 87420523
2-[[4-[2-[4-(4-tert-butylphenyl)phenyl]-3-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylanilino]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88867446

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-methyl-1,3-benzoxazol-2-yl)anilino]-3-oxopropyl]-N-propylbenzamide?
The IUPAC name of 4-[(2S)-2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-methyl-1,3-benzoxazol-2-yl)anilino]-3-oxopropyl]-N-propylbenzamide (CID 122692033) is 4-[(2S)-2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-methyl-1,3-benzoxazol-2-yl)anilino]-3-oxopropyl]-N-propylbenzamide.
What is the SMILES notation for 4-[(2S)-2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-methyl-1,3-benzoxazol-2-yl)anilino]-3-oxopropyl]-N-propylbenzamide?
The canonical SMILES for 4-[(2S)-2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-methyl-1,3-benzoxazol-2-yl)anilino]-3-oxopropyl]-N-propylbenzamide is CCCNC(=O)c1ccc(C[C@H](C(=O)Nc2ccc(-c3nc4c(C)cccc4o3)cc2)c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of 4-[(2S)-2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-methyl-1,3-benzoxazol-2-yl)anilino]-3-oxopropyl]-N-propylbenzamide?
The InChIKey is USPORXOFCOOVDW-QNGWXLTQSA-N. The full InChI is InChI=1S/C43H43N3O3/c1-6-26-44-40(47)33-12-10-29(11-13-33)27-37(32-16-14-30(15-17-32)31-18-22-35(23-19-31)43(3,4)5)41(48)45-36-24-20-34(21-25-36)42-46-39-28(2)8-7-9-38(39)49-42/h7-25,37H,6,26-27H2,1-5H3,(H,44,47)(H,45,48)/t37-/m0/s1.
What are the key properties of 4-[(2S)-2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-methyl-1,3-benzoxazol-2-yl)anilino]-3-oxopropyl]-N-propylbenzamide?
4-[(2S)-2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-methyl-1,3-benzoxazol-2-yl)anilino]-3-oxopropyl]-N-propylbenzamide has a molecular weight of 649.83 g/mol, XLogP of 9.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[4-(4-tert-butylphenyl)phenyl]-3-[4-(4-methyl-1,3-benzoxazol-2-yl)anilino]-3-oxopropyl]-N-propylbenzamide is sourced from PubChem (CID 122692033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).