(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

C31H39N3O5S — CID 100629414

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H39N3O5S/c1-6-24(3)32-31(36)25(4)33(21-20-26-10-8-7-9-11-26)30(35)22-34(27-14-16-28(39-5)17-15-27)40(37,38)29-18-12-23(2)13-19-29/h7-19,24-25H,6,20-22H2,1-5H3,(H,32,36)/t24-,25+/m0/s1
InChIKeyFHCBUUBBRLDUGB-LOSJGSFVSA-N
MW565.74 g/mol
LogP4.57
Rot. Bonds13

About (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 100629414) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID100629414
Molecular FormulaC31H39N3O5S
Molecular Weight565.74 g/mol
Exact Mass565.26
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H39N3O5S/c1-6-24(3)32-31(36)25(4)33(21-20-26-10-8-7-9-11-26)30(35)22-34(27-14-16-28(39-5)17-15-27)40(37,38)29-18-12-23(2)13-19-29/h7-19,24-25H,6,20-22H2,1-5H3,(H,32,36)/t24-,25+/m0/s1
InChIKeyFHCBUUBBRLDUGB-LOSJGSFVSA-N
XLogP4.57
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100723424
N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132734956
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125067300
N-butan-2-yl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132745029
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132683607
2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132688127
(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532956
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100629525
N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132742315
(2R)-N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125060910
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125070752
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 125094613

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 100629414) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is FHCBUUBBRLDUGB-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-6-24(3)32-31(36)25(4)33(21-20-26-10-8-7-9-11-26)30(35)22-34(27-14-16-28(39-5)17-15-27)40(37,38)29-18-12-23(2)13-19-29/h7-19,24-25H,6,20-22H2,1-5H3,(H,32,36)/t24-,25+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 565.74 g/mol, XLogP of 4.57, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 100629414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).