(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide

C30H37N3O4S — CID 100727865

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)NC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H37N3O4S/c1-5-25-17-13-14-20-28(25)33(38(36,37)26-18-11-8-12-19-26)22-29(34)32(21-24-15-9-7-10-16-24)27(6-2)30(35)31-23(3)4/h7-20,23,27H,5-6,21-22H2,1-4H3,(H,31,35)/t27-/m0/s1
InChIKeyRQLBPRUFNITXLV-MHZLTWQESA-N
MW535.71 g/mol
LogP4.78
Rot. Bonds12

About (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide (PubChem CID 100727865) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide
PubChem CID100727865
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)NC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H37N3O4S/c1-5-25-17-13-14-20-28(25)33(38(36,37)26-18-11-8-12-19-26)22-29(34)32(21-24-15-9-7-10-16-24)27(6-2)30(35)31-23(3)4/h7-20,23,27H,5-6,21-22H2,1-4H3,(H,31,35)/t27-/m0/s1
InChIKeyRQLBPRUFNITXLV-MHZLTWQESA-N
XLogP4.78
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125047926
(2R)-2-[benzyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 125053664
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125106328
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045378
(2R)-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125049960
(2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100728621
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125070106
2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132686225
(2S)-2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100729108
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125066121
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-benzylamino]-N-ethylpropanamide
CID 132681026
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192707

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide (CID 100727865) is (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide is CCc1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](CC)C(=O)NC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide?
The InChIKey is RQLBPRUFNITXLV-MHZLTWQESA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-5-25-17-13-14-20-28(25)33(38(36,37)26-18-11-8-12-19-26)22-29(34)32(21-24-15-9-7-10-16-24)27(6-2)30(35)31-23(3)4/h7-20,23,27H,5-6,21-22H2,1-4H3,(H,31,35)/t27-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide has a molecular weight of 535.71 g/mol, XLogP of 4.78, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-benzylamino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 100727865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).