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

C34H46ClN3O4S — CID 132755115

IUPAC2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C34H46ClN3O4S/c1-6-30(32(40)36-33(2,3)4)37(21-26-9-7-8-10-29(26)35)31(39)22-38(43(5,41)42)28-13-11-27(12-14-28)34-18-23-15-24(19-34)17-25(16-23)20-34/h7-14,23-25,30H,6,15-22H2,1-5H3,(H,36,40)
InChIKeyWAKAIPSIHVPMTP-UHFFFAOYSA-N
MW628.28 g/mol
LogP6.30
Rot. Bonds10

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

2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 132755115) has the molecular formula C34H46ClN3O4S and a molecular weight of 628.28 g/mol. Its IUPAC name is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
PubChem CID132755115
Molecular FormulaC34H46ClN3O4S
Molecular Weight628.28 g/mol
Exact Mass627.29
IUPAC Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C34H46ClN3O4S/c1-6-30(32(40)36-33(2,3)4)37(21-26-9-7-8-10-29(26)35)31(39)22-38(43(5,41)42)28-13-11-27(12-14-28)34-18-23-15-24(19-34)17-25(16-23)20-34/h7-14,23-25,30H,6,15-22H2,1-5H3,(H,36,40)
InChIKeyWAKAIPSIHVPMTP-UHFFFAOYSA-N
XLogP6.30
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.28
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100567789
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132643929
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193384
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132691805
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132690634
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100547149
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132735561
N-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 132733265
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125092053
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100574541
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 125072357
N-tert-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132629103

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide (CID 132755115) is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)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-chlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The InChIKey is WAKAIPSIHVPMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46ClN3O4S/c1-6-30(32(40)36-33(2,3)4)37(21-26-9-7-8-10-29(26)35)31(39)22-38(43(5,41)42)28-13-11-27(12-14-28)34-18-23-15-24(19-34)17-25(16-23)20-34/h7-14,23-25,30H,6,15-22H2,1-5H3,(H,36,40).
What are the key properties of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide?
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 628.28 g/mol, XLogP of 6.30, 10 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-chlorophenyl)methyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132755115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).