(E,4S)-N-(2-aminophenyl)sulfonyl-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]hex-2-enamide

C32H47N5O5S — CID 166969942

IUPAC(E,4S)-N-(2-aminophenyl)sulfonyl-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]hex-2-enamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccccc1N)C(C)C)C(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C32H47N5O5S/c1-20(2)25(19-22(5)29(38)36-43(41,42)26-18-14-13-17-24(26)33)37(9)31(40)27(21(3)4)35-30(39)28(34-8)32(6,7)23-15-11-10-12-16-23/h10-21,25,27-28,34H,33H2,1-9H3,(H,35,39)(H,36,38)/b22-19+/t25-,27+,28-/m1/s1
InChIKeyMBIBXGLNMSNTFL-ZNEZRFQOSA-N
MW613.83 g/mol
LogP3.21
Rot. Bonds13

About (E,4S)-N-(2-aminophenyl)sulfonyl-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]hex-2-enamide

(E,4S)-N-(2-aminophenyl)sulfonyl-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]hex-2-enamide (PubChem CID 166969942) has the molecular formula C32H47N5O5S and a molecular weight of 613.83 g/mol. Its IUPAC name is (E,4S)-N-(2-aminophenyl)sulfonyl-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]hex-2-enamide.

Molecular Properties

Compound Name(E,4S)-N-(2-aminophenyl)sulfonyl-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]hex-2-enamide
PubChem CID166969942
Molecular FormulaC32H47N5O5S
Molecular Weight613.83 g/mol
Exact Mass613.33
IUPAC Name(E,4S)-N-(2-aminophenyl)sulfonyl-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]hex-2-enamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccccc1N)C(C)C)C(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C32H47N5O5S/c1-20(2)25(19-22(5)29(38)36-43(41,42)26-18-14-13-17-24(26)33)37(9)31(40)27(21(3)4)35-30(39)28(34-8)32(6,7)23-15-11-10-12-16-23/h10-21,25,27-28,34H,33H2,1-9H3,(H,35,39)(H,36,38)/b22-19+/t25-,27+,28-/m1/s1
InChIKeyMBIBXGLNMSNTFL-ZNEZRFQOSA-N
XLogP3.21
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.83
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[4-(tert-butylsulfamoyl)phenyl]-2-(cyclohexylformamido)-3-phenylpropanamide
CID 142474691
(S)-N-(1-((4-(N-(tert-Butyl)sulfamoyl)phenyl)amino)-3-cyclohexyl-1-oxopropan-2-yl)benzamide
CID 146013210
methyl N-[(1S)-1-[[(5R)-6-amino-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-oxo-hexyl]carbamoyl]-2,2-diphenyl-ethyl]carbamate
CID 24999238
N-[1-[3-(dimethylsulfamoyl)anilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 4045216
Bes(4-NH2)-DL-N(iBu)Lys(1)-NH2.Ac-Dip-(1)
CID 59412105
methyl N-[(1S)-1-[[6-amino-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-oxo-hexyl]carbamoyl]-2,2-diphenyl-ethyl]carbamate
CID 59412123
(S)-N-(1-((4-(N-(tert-butyl)sulfamoyl)phenyl)amino)-1-oxo-3-phenylpropan-2-yl)cyclopentanecarboxamide
CID 146503425
(R)-N-(1-((4-(N-(tert-butyl)sulfamoyl)phenyl)amino)-1-oxo-3-phenylpropan-2-yl)cyclohexanecarboxamide
CID 146503442
(S)-N-(1-((4-(N-isopropylsulfamoyl)phenyl)amino)-1-oxo-3-phenylpropan-2-yl)cyclohexanecarboxamide
CID 146503507
2-methyl-N-[4-methyl-1-oxo-1-(4-sulfamoylanilino)pentan-2-yl]benzamide
CID 3974471
4-tert-butyl-N-[3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide
CID 4540933
2-acetamido-3-phenyl-N-(4-sulfamoylphenyl)propanamide
CID 248098

Frequently Asked Questions

What is the IUPAC name of (E,4S)-N-(2-aminophenyl)sulfonyl-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]hex-2-enamide?
The IUPAC name of (E,4S)-N-(2-aminophenyl)sulfonyl-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]hex-2-enamide (CID 166969942) is (E,4S)-N-(2-aminophenyl)sulfonyl-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]hex-2-enamide.
What is the SMILES notation for (E,4S)-N-(2-aminophenyl)sulfonyl-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]hex-2-enamide?
The canonical SMILES for (E,4S)-N-(2-aminophenyl)sulfonyl-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]hex-2-enamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccccc1N)C(C)C)C(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (E,4S)-N-(2-aminophenyl)sulfonyl-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]hex-2-enamide?
The InChIKey is MBIBXGLNMSNTFL-ZNEZRFQOSA-N. The full InChI is InChI=1S/C32H47N5O5S/c1-20(2)25(19-22(5)29(38)36-43(41,42)26-18-14-13-17-24(26)33)37(9)31(40)27(21(3)4)35-30(39)28(34-8)32(6,7)23-15-11-10-12-16-23/h10-21,25,27-28,34H,33H2,1-9H3,(H,35,39)(H,36,38)/b22-19+/t25-,27+,28-/m1/s1.
What are the key properties of (E,4S)-N-(2-aminophenyl)sulfonyl-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]hex-2-enamide?
(E,4S)-N-(2-aminophenyl)sulfonyl-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]hex-2-enamide has a molecular weight of 613.83 g/mol, XLogP of 3.21, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-N-(2-aminophenyl)sulfonyl-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]amino]hex-2-enamide is sourced from PubChem (CID 166969942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).