(2S)-N-(2-methylpropyl)-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide

C32H41N3O5S — CID 100512786

IUPAC(2S)-N-(2-methylpropyl)-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C32H41N3O5S/c1-5-30(32(37)33-22-25(2)3)34(21-20-26-12-8-6-9-13-26)31(36)23-35(41(4,38)39)28-16-18-29(19-17-28)40-24-27-14-10-7-11-15-27/h6-19,25,30H,5,20-24H2,1-4H3,(H,33,37)/t30-/m0/s1
InChIKeyMYSFPVZIXKMRHD-PMERELPUSA-N
MW579.76 g/mol
LogP4.65
Rot. Bonds15

About (2S)-N-(2-methylpropyl)-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide

(2S)-N-(2-methylpropyl)-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 100512786) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is (2S)-N-(2-methylpropyl)-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-(2-methylpropyl)-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID100512786
Molecular FormulaC32H41N3O5S
Molecular Weight579.76 g/mol
Exact Mass579.28
IUPAC Name(2S)-N-(2-methylpropyl)-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C32H41N3O5S/c1-5-30(32(37)33-22-25(2)3)34(21-20-26-12-8-6-9-13-26)31(36)23-35(41(4,38)39)28-16-18-29(19-17-28)40-24-27-14-10-7-11-15-27/h6-19,25,30H,5,20-24H2,1-4H3,(H,33,37)/t30-/m0/s1
InChIKeyMYSFPVZIXKMRHD-PMERELPUSA-N
XLogP4.65
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.76
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(2-methylpropyl)-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide with MolForge

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Related Compounds

N-ethyl-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132687981
(2S)-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511370
(2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 125067168
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511329
2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132725670
(2S)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511457
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132755056
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 125068108
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100512646
(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511910
N-(2-methylpropyl)-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132719496
N-cyclopentyl-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132631465

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methylpropyl)-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of (2S)-N-(2-methylpropyl)-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide (CID 100512786) is (2S)-N-(2-methylpropyl)-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for (2S)-N-(2-methylpropyl)-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for (2S)-N-(2-methylpropyl)-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide is CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-(2-methylpropyl)-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is MYSFPVZIXKMRHD-PMERELPUSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-5-30(32(37)33-22-25(2)3)34(21-20-26-12-8-6-9-13-26)31(36)23-35(41(4,38)39)28-16-18-29(19-17-28)40-24-27-14-10-7-11-15-27/h6-19,25,30H,5,20-24H2,1-4H3,(H,33,37)/t30-/m0/s1.
What are the key properties of (2S)-N-(2-methylpropyl)-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide?
(2S)-N-(2-methylpropyl)-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 579.76 g/mol, XLogP of 4.65, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methylpropyl)-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 100512786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).