(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide

C28H41N3O4S — CID 125067522

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C28H41N3O4S/c1-6-23(4)29-28(33)25(7-2)30(21-19-24-15-9-8-10-16-24)27(32)18-13-20-31(36(5,34)35)26-17-12-11-14-22(26)3/h8-12,14-17,23,25H,6-7,13,18-21H2,1-5H3,(H,29,33)/t23-,25-/m0/s1
InChIKeyAMLONDGZGCZXAW-ZCYQVOJMSA-N
MW515.72 g/mol
LogP4.31
Rot. Bonds14

About (2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide (PubChem CID 125067522) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
PubChem CID125067522
Molecular FormulaC28H41N3O4S
Molecular Weight515.72 g/mol
Exact Mass515.28
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C28H41N3O4S/c1-6-23(4)29-28(33)25(7-2)30(21-19-24-15-9-8-10-16-24)27(32)18-13-20-31(36(5,34)35)26-17-12-11-14-22(26)3/h8-12,14-17,23,25H,6-7,13,18-21H2,1-5H3,(H,29,33)/t23-,25-/m0/s1
InChIKeyAMLONDGZGCZXAW-ZCYQVOJMSA-N
XLogP4.31
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[4-(N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 125077734
N-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132738433
(2S)-N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 125067427
(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125068185
N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125076338
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125094173
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100733889
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125102650
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 100638424
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125084285
2-[benzyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-butylbutanamide
CID 132725700
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125085622

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide (CID 125067522) is (2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The InChIKey is AMLONDGZGCZXAW-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-6-23(4)29-28(33)25(7-2)30(21-19-24-15-9-8-10-16-24)27(32)18-13-20-31(36(5,34)35)26-17-12-11-14-22(26)3/h8-12,14-17,23,25H,6-7,13,18-21H2,1-5H3,(H,29,33)/t23-,25-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide has a molecular weight of 515.72 g/mol, XLogP of 4.31, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 125067522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).