(2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

C23H30IN3O4S — CID 100533077

IUPAC(2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C23H30IN3O4S/c1-4-15-25-23(29)18(2)26(16-14-19-8-6-5-7-9-19)22(28)17-27(32(3,30)31)21-12-10-20(24)11-13-21/h5-13,18H,4,14-17H2,1-3H3,(H,25,29)/t18-/m0/s1
InChIKeyIKPSNOMNOVDKGQ-SFHVURJKSA-N
MW571.48 g/mol
LogP3.04
Rot. Bonds11

About (2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

(2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (PubChem CID 100533077) has the molecular formula C23H30IN3O4S and a molecular weight of 571.48 g/mol. Its IUPAC name is (2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
PubChem CID100533077
Molecular FormulaC23H30IN3O4S
Molecular Weight571.48 g/mol
Exact Mass571.10
IUPAC Name(2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C23H30IN3O4S/c1-4-15-25-23(29)18(2)26(16-14-19-8-6-5-7-9-19)22(28)17-27(32(3,30)31)21-12-10-20(24)11-13-21/h5-13,18H,4,14-17H2,1-3H3,(H,25,29)/t18-/m0/s1
InChIKeyIKPSNOMNOVDKGQ-SFHVURJKSA-N
XLogP3.04
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100533324
(2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532704
(2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532027
N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132637530
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132679671
2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132669333
(2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100539770
N-(2-methylpropyl)-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132719496
2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132944035
2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132743819
(2S)-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532625
4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100535412

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (CID 100533077) is (2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The InChIKey is IKPSNOMNOVDKGQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30IN3O4S/c1-4-15-25-23(29)18(2)26(16-14-19-8-6-5-7-9-19)22(28)17-27(32(3,30)31)21-12-10-20(24)11-13-21/h5-13,18H,4,14-17H2,1-3H3,(H,25,29)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
(2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide has a molecular weight of 571.48 g/mol, XLogP of 3.04, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is sourced from PubChem (CID 100533077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).