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

C34H47N3O4S — CID 132748953

IUPAC2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C34H47N3O4S/c1-5-24(2)35-33(39)25(3)36(16-15-26-9-7-6-8-10-26)32(38)23-37(42(4,40)41)31-13-11-30(12-14-31)34-20-27-17-28(21-34)19-29(18-27)22-34/h6-14,24-25,27-29H,5,15-23H2,1-4H3,(H,35,39)
InChIKeyVRKBJBCJQSGAMI-UHFFFAOYSA-N
MW593.83 g/mol
LogP5.29
Rot. Bonds12

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

2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide (PubChem CID 132748953) has the molecular formula C34H47N3O4S and a molecular weight of 593.83 g/mol. Its IUPAC name is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide
PubChem CID132748953
Molecular FormulaC34H47N3O4S
Molecular Weight593.83 g/mol
Exact Mass593.33
IUPAC Name2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C34H47N3O4S/c1-5-24(2)35-33(39)25(3)36(16-15-26-9-7-6-8-10-26)32(38)23-37(42(4,40)41)31-13-11-30(12-14-31)34-20-27-17-28(21-34)19-29(18-27)22-34/h6-14,24-25,27-29H,5,15-23H2,1-4H3,(H,35,39)
InChIKeyVRKBJBCJQSGAMI-UHFFFAOYSA-N
XLogP5.29
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 ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-[(2S)-butan-2-yl]butanamide
CID 125072357
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 100643542
N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132945682
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100571759
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide
CID 132751898
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125106323
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125101600
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133234368
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125110713
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125109855
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100579896

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide (CID 132748953) is 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)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-butan-2-ylpropanamide?
The InChIKey is VRKBJBCJQSGAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O4S/c1-5-24(2)35-33(39)25(3)36(16-15-26-9-7-6-8-10-26)32(38)23-37(42(4,40)41)31-13-11-30(12-14-31)34-20-27-17-28(21-34)19-29(18-27)22-34/h6-14,24-25,27-29H,5,15-23H2,1-4H3,(H,35,39).
What are the key properties of 2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide?
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide has a molecular weight of 593.83 g/mol, XLogP of 5.29, 12 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-butan-2-ylpropanamide is sourced from PubChem (CID 132748953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).