2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide

C35H46ClN3O4S — CID 132642241

IUPAC2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C35H46ClN3O4S/c1-3-32(34(41)37-30-6-4-5-7-30)38(22-24-8-12-29(36)13-9-24)33(40)23-39(44(2,42)43)31-14-10-28(11-15-31)35-19-25-16-26(20-35)18-27(17-25)21-35/h8-15,25-27,30,32H,3-7,16-23H2,1-2H3,(H,37,41)
InChIKeyRUMFMNCDAXUSFC-UHFFFAOYSA-N
MW640.29 g/mol
LogP6.44
Rot. Bonds11

About 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide

2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 132642241) has the molecular formula C35H46ClN3O4S and a molecular weight of 640.29 g/mol. Its IUPAC name is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID132642241
Molecular FormulaC35H46ClN3O4S
Molecular Weight640.29 g/mol
Exact Mass639.29
IUPAC Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C35H46ClN3O4S/c1-3-32(34(41)37-30-6-4-5-7-30)38(22-24-8-12-29(36)13-9-24)33(40)23-39(44(2,42)43)31-14-10-28(11-15-31)35-19-25-16-26(20-35)18-27(17-25)21-35/h8-15,25-27,30,32H,3-7,16-23H2,1-2H3,(H,37,41)
InChIKeyRUMFMNCDAXUSFC-UHFFFAOYSA-N
XLogP6.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.29
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132645702
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 132639141
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100574541
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625260
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100579476
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603548
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100558223
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100598024
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132643341
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132643929
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100559096
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100573960

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide (CID 132642241) is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)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]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is RUMFMNCDAXUSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClN3O4S/c1-3-32(34(41)37-30-6-4-5-7-30)38(22-24-8-12-29(36)13-9-24)33(40)23-39(44(2,42)43)31-14-10-28(11-15-31)35-19-25-16-26(20-35)18-27(17-25)21-35/h8-15,25-27,30,32H,3-7,16-23H2,1-2H3,(H,37,41).
What are the key properties of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide?
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 640.29 g/mol, XLogP of 6.44, 11 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]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132642241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).