N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide

C27H39N3O4S — CID 132725764

IUPACN-butan-2-yl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-8-21(5)28-27(32)22(6)29(17-23-14-10-9-13-20(23)4)26(31)18-30(35(7,33)34)25-16-12-11-15-24(25)19(2)3/h9-16,19,21-22H,8,17-18H2,1-7H3,(H,28,32)
InChIKeyAUHIZVSJFIVKHB-UHFFFAOYSA-N
MW501.69 g/mol
LogP4.22
Rot. Bonds11

About N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide

N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide (PubChem CID 132725764) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
PubChem CID132725764
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC NameN-butan-2-yl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-8-21(5)28-27(32)22(6)29(17-23-14-10-9-13-20(23)4)26(31)18-30(35(7,33)34)25-16-12-11-15-24(25)19(2)3/h9-16,19,21-22H,8,17-18H2,1-7H3,(H,28,32)
InChIKeyAUHIZVSJFIVKHB-UHFFFAOYSA-N
XLogP4.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125089246
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125083291
N-butan-2-yl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132724355
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125092810
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125094384
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125095769
(2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055148
2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132675976
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100526650
(2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125046414
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100532383
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100526548

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide (CID 132725764) is N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide?
The InChIKey is AUHIZVSJFIVKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-8-21(5)28-27(32)22(6)29(17-23-14-10-9-13-20(23)4)26(31)18-30(35(7,33)34)25-16-12-11-15-24(25)19(2)3/h9-16,19,21-22H,8,17-18H2,1-7H3,(H,28,32).
What are the key properties of N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide?
N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide has a molecular weight of 501.69 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132725764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).