2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide

C35H49N3O4S — CID 132751898

IUPAC2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C35H49N3O4S/c1-4-6-17-36-34(40)32(5-2)37(18-16-26-10-8-7-9-11-26)33(39)25-38(43(3,41)42)31-14-12-30(13-15-31)35-22-27-19-28(23-35)21-29(20-27)24-35/h7-15,27-29,32H,4-6,16-25H2,1-3H3,(H,36,40)
InChIKeyBJUUEFMQRDRKSV-UHFFFAOYSA-N
MW607.86 g/mol
LogP5.69
Rot. Bonds14

About 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide

2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide (PubChem CID 132751898) has the molecular formula C35H49N3O4S and a molecular weight of 607.86 g/mol. Its IUPAC name is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide
PubChem CID132751898
Molecular FormulaC35H49N3O4S
Molecular Weight607.86 g/mol
Exact Mass607.34
IUPAC Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C35H49N3O4S/c1-4-6-17-36-34(40)32(5-2)37(18-16-26-10-8-7-9-11-26)33(39)25-38(43(3,41)42)31-14-12-30(13-15-31)35-22-27-19-28(23-35)21-29(20-27)24-35/h7-15,27-29,32H,4-6,16-25H2,1-3H3,(H,36,40)
InChIKeyBJUUEFMQRDRKSV-UHFFFAOYSA-N
XLogP5.69
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.86
LogP ≤ 55.69
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

N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132725864
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide
CID 132748953
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100595346
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 125072357
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 132639141
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100547149
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100567789
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100574541
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100630697
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132682333
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide
CID 100519717
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 100661114

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide?
The IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide (CID 132751898) is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide.
What is the SMILES notation for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide?
The canonical SMILES for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide?
The InChIKey is BJUUEFMQRDRKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N3O4S/c1-4-6-17-36-34(40)32(5-2)37(18-16-26-10-8-7-9-11-26)33(39)25-38(43(3,41)42)31-14-12-30(13-15-31)35-22-27-19-28(23-35)21-29(20-27)24-35/h7-15,27-29,32H,4-6,16-25H2,1-3H3,(H,36,40).
What are the key properties of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide?
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide has a molecular weight of 607.86 g/mol, XLogP of 5.69, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide is sourced from PubChem (CID 132751898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).