methyl (2S)-2-[[2-methyl-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate

C33H42N6O7S — CID 53253898

IUPACmethyl (2S)-2-[[2-methyl-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cncn1C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H42N6O7S/c1-22-13-15-25(16-14-22)47(44,45)37-26(19-24-20-34-21-38(24)4)30(41)39-17-9-12-28(39)29(40)36-33(2,3)32(43)35-27(31(42)46-5)18-23-10-7-6-8-11-23/h6-8,10-11,13-16,20-21,26-28,37H,9,12,17-19H2,1-5H3,(H,35,43)(H,36,40)/t26-,27-,28+/m0/s1
InChIKeyYAMLCGYGXYFSLU-HZFUHODCSA-N
MW666.80 g/mol
LogP1.40
Rot. Bonds13

About methyl (2S)-2-[[2-methyl-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-methyl-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate (PubChem CID 53253898) has the molecular formula C33H42N6O7S and a molecular weight of 666.80 g/mol. Its IUPAC name is methyl (2S)-2-[[2-methyl-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-methyl-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate
PubChem CID53253898
Molecular FormulaC33H42N6O7S
Molecular Weight666.80 g/mol
Exact Mass666.28
IUPAC Namemethyl (2S)-2-[[2-methyl-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cncn1C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H42N6O7S/c1-22-13-15-25(16-14-22)47(44,45)37-26(19-24-20-34-21-38(24)4)30(41)39-17-9-12-28(39)29(40)36-33(2,3)32(43)35-27(31(42)46-5)18-23-10-7-6-8-11-23/h6-8,10-11,13-16,20-21,26-28,37H,9,12,17-19H2,1-5H3,(H,35,43)(H,36,40)/t26-,27-,28+/m0/s1
InChIKeyYAMLCGYGXYFSLU-HZFUHODCSA-N
XLogP1.40
TPSA168.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.80
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[2-methyl-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[2-methyl-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 10941698
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-2-carbonyl]amino]-4-phenylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10996499
methyl (2S)-2-[[(2S)-4-methyl-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 11136464
methyl (2S)-2-[[(2S)-2-[[1-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydroindene-1-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 11967288
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
methyl (2S)-2-[[(2R)-1-[(2S)-2-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 167596044
CID 53495893
CID 53495893
tert-butyl (2S)-2-[[(1S,2S)-3-methoxy-2-[(4-methylphenyl)sulfonylamino]-3-oxo-1-phenylpropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 44604997
methyl (2S)-2-[[(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 53496041
tert-butyl (4R)-5-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[2-methyl-2-[[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoate
CID 10952980
2-[4-[(2S)-3-methoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenoxy]benzoic acid
CID 54173961

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-methyl-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-methyl-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate (CID 53253898) is methyl (2S)-2-[[2-methyl-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-methyl-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-methyl-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cncn1C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[[2-methyl-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate?
The InChIKey is YAMLCGYGXYFSLU-HZFUHODCSA-N. The full InChI is InChI=1S/C33H42N6O7S/c1-22-13-15-25(16-14-22)47(44,45)37-26(19-24-20-34-21-38(24)4)30(41)39-17-9-12-28(39)29(40)36-33(2,3)32(43)35-27(31(42)46-5)18-23-10-7-6-8-11-23/h6-8,10-11,13-16,20-21,26-28,37H,9,12,17-19H2,1-5H3,(H,35,43)(H,36,40)/t26-,27-,28+/m0/s1.
What are the key properties of methyl (2S)-2-[[2-methyl-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-methyl-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate has a molecular weight of 666.80 g/mol, XLogP of 1.40, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-methyl-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 53253898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).