(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide

C28H35N3O4S — CID 100544440

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C28H35N3O4S/c1-6-21(3)29-28(33)22(4)30(18-23-16-14-20(2)15-17-23)27(32)19-31(36(5,34)35)26-13-9-11-24-10-7-8-12-25(24)26/h7-17,21-22H,6,18-19H2,1-5H3,(H,29,33)/t21-,22-/m1/s1
InChIKeyDDUPINMOXGTVOX-FGZHOGPDSA-N
MW509.67 g/mol
LogP4.25
Rot. Bonds10

About (2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide

(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide (PubChem CID 100544440) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
PubChem CID100544440
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C28H35N3O4S/c1-6-21(3)29-28(33)22(4)30(18-23-16-14-20(2)15-17-23)27(32)19-31(36(5,34)35)26-13-9-11-24-10-7-8-12-25(24)26/h7-17,21-22H,6,18-19H2,1-5H3,(H,29,33)/t21-,22-/m1/s1
InChIKeyDDUPINMOXGTVOX-FGZHOGPDSA-N
XLogP4.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 125072703
(2S)-2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125112310
N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 132728277
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125105437
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100543899
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125098400
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125104949
N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 132622368
N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 133225962
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 100553408
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 125068140
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 125088109

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide (CID 100544440) is (2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide?
The InChIKey is DDUPINMOXGTVOX-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-6-21(3)29-28(33)22(4)30(18-23-16-14-20(2)15-17-23)27(32)19-31(36(5,34)35)26-13-9-11-24-10-7-8-12-25(24)26/h7-17,21-22H,6,18-19H2,1-5H3,(H,29,33)/t21-,22-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide has a molecular weight of 509.67 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide is sourced from PubChem (CID 100544440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).