(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide

C36H41N3O4S — CID 100582278

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H41N3O4S/c1-3-5-25-37-36(41)34(26-30-15-9-6-10-16-30)38(27-31-17-11-7-12-18-31)35(40)28-39(32-23-21-29(4-2)22-24-32)44(42,43)33-19-13-8-14-20-33/h6-24,34H,3-5,25-28H2,1-2H3,(H,37,41)/t34-/m1/s1
InChIKeyLEQWCHBTVDDONA-UUWRZZSWSA-N
MW611.81 g/mol
LogP6.00
Rot. Bonds15

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide (PubChem CID 100582278) has the molecular formula C36H41N3O4S and a molecular weight of 611.81 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide
PubChem CID100582278
Molecular FormulaC36H41N3O4S
Molecular Weight611.81 g/mol
Exact Mass611.28
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H41N3O4S/c1-3-5-25-37-36(41)34(26-30-15-9-6-10-16-30)38(27-31-17-11-7-12-18-31)35(40)28-39(32-23-21-29(4-2)22-24-32)44(42,43)33-19-13-8-14-20-33/h6-24,34H,3-5,25-28H2,1-2H3,(H,37,41)/t34-/m1/s1
InChIKeyLEQWCHBTVDDONA-UUWRZZSWSA-N
XLogP6.00
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.81
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258156
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258490
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133206335
(2S)-N-butyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100600125
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100599412
(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100599713
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133231590
(2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100653809
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133231445
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133232115
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100653758
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132635882

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide (CID 100582278) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide?
The InChIKey is LEQWCHBTVDDONA-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H41N3O4S/c1-3-5-25-37-36(41)34(26-30-15-9-6-10-16-30)38(27-31-17-11-7-12-18-31)35(40)28-39(32-23-21-29(4-2)22-24-32)44(42,43)33-19-13-8-14-20-33/h6-24,34H,3-5,25-28H2,1-2H3,(H,37,41)/t34-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide has a molecular weight of 611.81 g/mol, XLogP of 6.00, 15 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]-benzylamino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100582278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).