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

C40H53N7O8 — CID 10941698

IUPACmethyl (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
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cncn1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C40H53N7O8/c1-39(2,3)55-38(53)44-30(23-28-24-41-25-46(28)6)35(50)47-20-14-19-32(47)34(49)42-29(21-26-15-10-8-11-16-26)33(48)45-40(4,5)37(52)43-31(36(51)54-7)22-27-17-12-9-13-18-27/h8-13,15-18,24-25,29-32H,14,19-23H2,1-7H3,(H,42,49)(H,43,52)(H,44,53)(H,45,48)/t29-,30-,31-,32+/m0/s1
InChIKeyVIPIUONYDFDJPY-RTNMLALUSA-N
MW759.91 g/mol
LogP2.37
Rot. Bonds15

About 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

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 (PubChem CID 10941698) has the molecular formula C40H53N7O8 and a molecular weight of 759.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10941698
Molecular FormulaC40H53N7O8
Molecular Weight759.91 g/mol
Exact Mass759.40
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cncn1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C40H53N7O8/c1-39(2,3)55-38(53)44-30(23-28-24-41-25-46(28)6)35(50)47-20-14-19-32(47)34(49)42-29(21-26-15-10-8-11-16-26)33(48)45-40(4,5)37(52)43-31(36(51)54-7)22-27-17-12-9-13-18-27/h8-13,15-18,24-25,29-32H,14,19-23H2,1-7H3,(H,42,49)(H,43,52)(H,44,53)(H,45,48)/t29-,30-,31-,32+/m0/s1
InChIKeyVIPIUONYDFDJPY-RTNMLALUSA-N
XLogP2.37
TPSA190.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500759.91
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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)-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
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-[[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
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
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
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 134826542
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
tert-butyl N-[1-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 3237360
tert-butyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 16736899

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cncn1C)NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is VIPIUONYDFDJPY-RTNMLALUSA-N. The full InChI is InChI=1S/C40H53N7O8/c1-39(2,3)55-38(53)44-30(23-28-24-41-25-46(28)6)35(50)47-20-14-19-32(47)34(49)42-29(21-26-15-10-8-11-16-26)33(48)45-40(4,5)37(52)43-31(36(51)54-7)22-27-17-12-9-13-18-27/h8-13,15-18,24-25,29-32H,14,19-23H2,1-7H3,(H,42,49)(H,43,52)(H,44,53)(H,45,48)/t29-,30-,31-,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 759.91 g/mol, XLogP of 2.37, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10941698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).