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

C26H36BrN3O5S — CID 133146384

IUPACN-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccccc1N(CCCC(=O)N(Cc1ccc(Br)cc1)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C26H36BrN3O5S/c1-19(25(32)28-26(2,3)4)29(18-20-13-15-21(27)16-14-20)24(31)12-9-17-30(36(6,33)34)22-10-7-8-11-23(22)35-5/h7-8,10-11,13-16,19H,9,12,17-18H2,1-6H3,(H,28,32)
InChIKeyCGKQMFLTWBTTSS-UHFFFAOYSA-N
MW582.56 g/mol
LogP4.34
Rot. Bonds11

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

N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 133146384) has the molecular formula C26H36BrN3O5S and a molecular weight of 582.56 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID133146384
Molecular FormulaC26H36BrN3O5S
Molecular Weight582.56 g/mol
Exact Mass581.16
IUPAC NameN-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccccc1N(CCCC(=O)N(Cc1ccc(Br)cc1)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C26H36BrN3O5S/c1-19(25(32)28-26(2,3)4)29(18-20-13-15-21(27)16-14-20)24(31)12-9-17-30(36(6,33)34)22-10-7-8-11-23(22)35-5/h7-8,10-11,13-16,19H,9,12,17-18H2,1-6H3,(H,28,32)
InChIKeyCGKQMFLTWBTTSS-UHFFFAOYSA-N
XLogP4.34
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132730417
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125061295
N-[(4-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100690131
N-benzyl-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100646538
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125086519
N-[(4-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 133152357
N-benzyl-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 132944111
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125061222
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132734479
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132739054
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 125105549
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 125059254

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (CID 133146384) is N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is COc1ccccc1N(CCCC(=O)N(Cc1ccc(Br)cc1)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is CGKQMFLTWBTTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrN3O5S/c1-19(25(32)28-26(2,3)4)29(18-20-13-15-21(27)16-14-20)24(31)12-9-17-30(36(6,33)34)22-10-7-8-11-23(22)35-5/h7-8,10-11,13-16,19H,9,12,17-18H2,1-6H3,(H,28,32).
What are the key properties of N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 582.56 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133146384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).