(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide

C31H38FN3O4S — CID 125062007

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H38FN3O4S/c1-6-23-15-19-26(20-16-23)35(40(38,39)27-11-9-8-10-12-27)22-29(36)34(21-24-13-17-25(32)18-14-24)28(7-2)30(37)33-31(3,4)5/h8-20,28H,6-7,21-22H2,1-5H3,(H,33,37)/t28-/m1/s1
InChIKeyYXJBRJVDGFRBFI-MUUNZHRXSA-N
MW567.73 g/mol
LogP5.31
Rot. Bonds11

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 125062007) has the molecular formula C31H38FN3O4S and a molecular weight of 567.73 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide
PubChem CID125062007
Molecular FormulaC31H38FN3O4S
Molecular Weight567.73 g/mol
Exact Mass567.26
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H38FN3O4S/c1-6-23-15-19-26(20-16-23)35(40(38,39)27-11-9-8-10-12-27)22-29(36)34(21-24-13-17-25(32)18-14-24)28(7-2)30(37)33-31(3,4)5/h8-20,28H,6-7,21-22H2,1-5H3,(H,33,37)/t28-/m1/s1
InChIKeyYXJBRJVDGFRBFI-MUUNZHRXSA-N
XLogP5.31
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132740442
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132758497
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132739446
N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132739467
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132738373
2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
CID 132746440
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132741749
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 125050117
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132741750
(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125057000
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132739982
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-tert-butylpropanamide
CID 125084425

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide (CID 125062007) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide is CCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide?
The InChIKey is YXJBRJVDGFRBFI-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H38FN3O4S/c1-6-23-15-19-26(20-16-23)35(40(38,39)27-11-9-8-10-12-27)22-29(36)34(21-24-13-17-25(32)18-14-24)28(7-2)30(37)33-31(3,4)5/h8-20,28H,6-7,21-22H2,1-5H3,(H,33,37)/t28-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 567.73 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 125062007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).