N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide

C27H39N3O4S — CID 125086519

IUPACN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C27H39N3O4S/c1-20-14-16-23(17-15-20)19-29(22(3)26(32)28-27(4,5)6)25(31)13-10-18-30(35(7,33)34)24-12-9-8-11-21(24)2/h8-9,11-12,14-17,22H,10,13,18-19H2,1-7H3,(H,28,32)/t22-/m1/s1
InChIKeyJHQWEAYFRHNFNT-JOCHJYFZSA-N
MW501.69 g/mol
LogP4.18
Rot. Bonds10

About N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide

N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 125086519) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
PubChem CID125086519
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC NameN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C27H39N3O4S/c1-20-14-16-23(17-15-20)19-29(22(3)26(32)28-27(4,5)6)25(31)13-10-18-30(35(7,33)34)24-12-9-8-11-21(24)2/h8-9,11-12,14-17,22H,10,13,18-19H2,1-7H3,(H,28,32)/t22-/m1/s1
InChIKeyJHQWEAYFRHNFNT-JOCHJYFZSA-N
XLogP4.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125061295
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132725787
N-benzyl-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125104573
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132729716
4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125078084
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125106476
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125091373
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132743702
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132724402
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132731645
N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133146384
N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125076338

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (CID 125086519) is N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CN(C(=O)CCCN(c2ccccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is JHQWEAYFRHNFNT-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-20-14-16-23(17-15-20)19-29(22(3)26(32)28-27(4,5)6)25(31)13-10-18-30(35(7,33)34)24-12-9-8-11-21(24)2/h8-9,11-12,14-17,22H,10,13,18-19H2,1-7H3,(H,28,32)/t22-/m1/s1.
What are the key properties of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide?
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 501.69 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 125086519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).