N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

C27H39N3O5S — CID 132730417

IUPACN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
SMILESCOc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C27H39N3O5S/c1-20-12-10-13-22(18-20)19-29(21(2)26(32)28-27(3,4)5)25(31)16-11-17-30(36(7,33)34)23-14-8-9-15-24(23)35-6/h8-10,12-15,18,21H,11,16-17,19H2,1-7H3,(H,28,32)
InChIKeyYTQKCVYNYHISSR-UHFFFAOYSA-N
MW517.69 g/mol
LogP3.88
Rot. Bonds11

About N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 132730417) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
PubChem CID132730417
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC NameN-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
SMILESCOc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C27H39N3O5S/c1-20-12-10-13-22(18-20)19-29(21(2)26(32)28-27(3,4)5)25(31)16-11-17-30(36(7,33)34)23-14-8-9-15-24(23)35-6/h8-10,12-15,18,21H,11,16-17,19H2,1-7H3,(H,28,32)
InChIKeyYTQKCVYNYHISSR-UHFFFAOYSA-N
XLogP3.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132725787
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132985684
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125071629
N-[(4-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133146384
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-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132740200
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125103364
(2R)-N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125101444
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 132734006
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 133145514
N-benzyl-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125104573
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132738905

Frequently Asked Questions

What is the IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?
The IUPAC name of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (CID 132730417) is N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is COc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)C(C)C(=O)NC(C)(C)C)S(C)(=O)=O.
What is the InChIKey of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?
The InChIKey is YTQKCVYNYHISSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-20-12-10-13-22(18-20)19-29(21(2)26(32)28-27(3,4)5)25(31)16-11-17-30(36(7,33)34)23-14-8-9-15-24(23)35-6/h8-10,12-15,18,21H,11,16-17,19H2,1-7H3,(H,28,32).
What are the key properties of N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 517.69 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132730417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).