(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

C31H37F2N3O5S — CID 125057000

IUPAC(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H37F2N3O5S/c1-6-28(30(38)34-31(3,4)5)35(20-22-8-10-23(32)11-9-22)29(37)21-36(25-14-12-24(33)13-15-25)42(39,40)27-18-16-26(17-19-27)41-7-2/h8-19,28H,6-7,20-21H2,1-5H3,(H,34,38)/t28-/m1/s1
InChIKeyMYQKQNLDNOYMFS-MUUNZHRXSA-N
MW601.72 g/mol
LogP5.28
Rot. Bonds12

About (2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 125057000) has the molecular formula C31H37F2N3O5S and a molecular weight of 601.72 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
PubChem CID125057000
Molecular FormulaC31H37F2N3O5S
Molecular Weight601.72 g/mol
Exact Mass601.24
IUPAC Name(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H37F2N3O5S/c1-6-28(30(38)34-31(3,4)5)35(20-22-8-10-23(32)11-9-22)29(37)21-36(25-14-12-24(33)13-15-25)42(39,40)27-18-16-26(17-19-27)41-7-2/h8-19,28H,6-7,20-21H2,1-5H3,(H,34,38)/t28-/m1/s1
InChIKeyMYQKQNLDNOYMFS-MUUNZHRXSA-N
XLogP5.28
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.72
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
CID 132746440
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]butanamide
CID 125058157
N-tert-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132746519
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132740442
(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125061236
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125090208
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
CID 132751002
N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132635100
(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125050149
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125106645
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125061682
2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132693291

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (CID 125057000) is (2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The InChIKey is MYQKQNLDNOYMFS-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H37F2N3O5S/c1-6-28(30(38)34-31(3,4)5)35(20-22-8-10-23(32)11-9-22)29(37)21-36(25-14-12-24(33)13-15-25)42(39,40)27-18-16-26(17-19-27)41-7-2/h8-19,28H,6-7,20-21H2,1-5H3,(H,34,38)/t28-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 601.72 g/mol, XLogP of 5.28, 12 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-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 125057000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).