(2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide

C27H39N3O5S — CID 125059819

IUPAC(2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C27H39N3O5S/c1-8-21-12-10-11-13-24(21)30(36(7,33)34)19-25(31)29(18-20-14-16-22(35-6)17-15-20)23(9-2)26(32)28-27(3,4)5/h10-17,23H,8-9,18-19H2,1-7H3,(H,28,32)/t23-/m1/s1
InChIKeySWSHEVHRHHHYAQ-HSZRJFAPSA-N
MW517.69 g/mol
LogP3.75
Rot. Bonds11

About (2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide

(2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide (PubChem CID 125059819) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
PubChem CID125059819
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC Name(2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C27H39N3O5S/c1-8-21-12-10-11-13-24(21)30(36(7,33)34)19-25(31)29(18-20-14-16-22(35-6)17-15-20)23(9-2)26(32)28-27(3,4)5/h10-17,23H,8-9,18-19H2,1-7H3,(H,28,32)/t23-/m1/s1
InChIKeySWSHEVHRHHHYAQ-HSZRJFAPSA-N
XLogP3.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125061764
N-tert-butyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132622045
2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
CID 132730885
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132680710
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]butanamide
CID 132732960
2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132678888
(2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125076401
(2R)-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide
CID 100623248
N-ethyl-2-[(4-methoxyphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
CID 132680534
N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132627536
(2R)-N-tert-butyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125050852
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125056984

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide (CID 125059819) is (2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide is CCc1ccccc1N(CC(=O)N(Cc1ccc(OC)cc1)[C@H](CC)C(=O)NC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is SWSHEVHRHHHYAQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-8-21-12-10-11-13-24(21)30(36(7,33)34)19-25(31)29(18-20-14-16-22(35-6)17-15-20)23(9-2)26(32)28-27(3,4)5/h10-17,23H,8-9,18-19H2,1-7H3,(H,28,32)/t23-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
(2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 517.69 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125059819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).