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

C33H44ClN3O4S — CID 100567789

IUPAC(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C33H44ClN3O4S/c1-4-14-35-32(39)30(5-2)36(21-26-8-6-7-9-29(26)34)31(38)22-37(42(3,40)41)28-12-10-27(11-13-28)33-18-23-15-24(19-33)17-25(16-23)20-33/h6-13,23-25,30H,4-5,14-22H2,1-3H3,(H,35,39)/t23?,24?,25?,30-,33?/m0/s1
InChIKeyFXWKAGCBPULVLR-BUMUBPOASA-N
MW614.25 g/mol
LogP5.91
Rot. Bonds12

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

(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100567789) has the molecular formula C33H44ClN3O4S and a molecular weight of 614.25 g/mol. Its IUPAC name is (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100567789
Molecular FormulaC33H44ClN3O4S
Molecular Weight614.25 g/mol
Exact Mass613.27
IUPAC Name(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C33H44ClN3O4S/c1-4-14-35-32(39)30(5-2)36(21-26-8-6-7-9-29(26)34)31(38)22-37(42(3,40)41)28-12-10-27(11-13-28)33-18-23-15-24(19-33)17-25(16-23)20-33/h6-13,23-25,30H,4-5,14-22H2,1-3H3,(H,35,39)/t23?,24?,25?,30-,33?/m0/s1
InChIKeyFXWKAGCBPULVLR-BUMUBPOASA-N
XLogP5.91
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.25
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100547149
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]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132643929
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100574541
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200745
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132689684
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132691805
(2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100566431
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]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125092053
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132684393
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 125072357

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide (CID 100567789) is (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)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-chlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is FXWKAGCBPULVLR-BUMUBPOASA-N. The full InChI is InChI=1S/C33H44ClN3O4S/c1-4-14-35-32(39)30(5-2)36(21-26-8-6-7-9-29(26)34)31(38)22-37(42(3,40)41)28-12-10-27(11-13-28)33-18-23-15-24(19-33)17-25(16-23)20-33/h6-13,23-25,30H,4-5,14-22H2,1-3H3,(H,35,39)/t23?,24?,25?,30-,33?/m0/s1.
What are the key properties of (2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 614.25 g/mol, XLogP of 5.91, 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-chlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100567789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).