(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide

C34H47N3O4S — CID 100547149

IUPAC(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C34H47N3O4S/c1-5-15-35-33(39)31(6-2)36(22-28-10-8-7-9-24(28)3)32(38)23-37(42(4,40)41)30-13-11-29(12-14-30)34-19-25-16-26(20-34)18-27(17-25)21-34/h7-14,25-27,31H,5-6,15-23H2,1-4H3,(H,35,39)/t25?,26?,27?,31-,34?/m0/s1
InChIKeyHYORLFOWZJWORF-BRLZGZNKSA-N
MW593.83 g/mol
LogP5.56
Rot. Bonds12

About (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100547149) has the molecular formula C34H47N3O4S and a molecular weight of 593.83 g/mol. Its IUPAC name is (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100547149
Molecular FormulaC34H47N3O4S
Molecular Weight593.83 g/mol
Exact Mass593.33
IUPAC Name(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C34H47N3O4S/c1-5-15-35-33(39)31(6-2)36(22-28-10-8-7-9-24(28)3)32(38)23-37(42(4,40)41)30-13-11-29(12-14-30)34-19-25-16-26(20-34)18-27(17-25)21-34/h7-14,25-27,31H,5-6,15-23H2,1-4H3,(H,35,39)/t25?,26?,27?,31-,34?/m0/s1
InChIKeyHYORLFOWZJWORF-BRLZGZNKSA-N
XLogP5.56
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.83
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-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-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125106323
(2S)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide
CID 100546078
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 125072357
2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132684383
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132755115
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 132639141
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-phenylethyl)amino]-N-butylbutanamide
CID 132751898
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100545578

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100547149) is (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is HYORLFOWZJWORF-BRLZGZNKSA-N. The full InChI is InChI=1S/C34H47N3O4S/c1-5-15-35-33(39)31(6-2)36(22-28-10-8-7-9-24(28)3)32(38)23-37(42(4,40)41)30-13-11-29(12-14-30)34-19-25-16-26(20-34)18-27(17-25)21-34/h7-14,25-27,31H,5-6,15-23H2,1-4H3,(H,35,39)/t25?,26?,27?,31-,34?/m0/s1.
What are the key properties of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 593.83 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100547149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).