methyl (2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoate

C55H84N8O11 — CID 101382311

IUPACmethyl (2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C55H84N8O11/c1-33(2)26-41(49(67)57-40(29-38-22-17-14-18-23-38)31-45(65)62-48(36(7)8)53(71)73-12)59-46(66)32-56-51(69)43-24-19-25-63(43)52(70)47(35(5)6)61-44(64)30-39(28-37-20-15-13-16-21-37)58-50(68)42(27-34(3)4)60-54(72)74-55(9,10)11/h13-18,20-23,33-36,39-43,47-48H,19,24-32H2,1-12H3,(H,56,69)(H,57,67)(H,58,68)(H,59,66)(H,60,72)(H,61,64)(H,62,65)/t39-,40-,41-,42-,43+,47-,48-/m0/s1
InChIKeyRCHROMBTTACKLO-OQWXBFIESA-N
MW1033.32 g/mol
LogP4.25
Rot. Bonds27

About methyl (2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoate (PubChem CID 101382311) has the molecular formula C55H84N8O11 and a molecular weight of 1033.32 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoate
PubChem CID101382311
Molecular FormulaC55H84N8O11
Molecular Weight1033.32 g/mol
Exact Mass1032.63
IUPAC Namemethyl (2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C55H84N8O11/c1-33(2)26-41(49(67)57-40(29-38-22-17-14-18-23-38)31-45(65)62-48(36(7)8)53(71)73-12)59-46(66)32-56-51(69)43-24-19-25-63(43)52(70)47(35(5)6)61-44(64)30-39(28-37-20-15-13-16-21-37)58-50(68)42(27-34(3)4)60-54(72)74-55(9,10)11/h13-18,20-23,33-36,39-43,47-48H,19,24-32H2,1-12H3,(H,56,69)(H,57,67)(H,58,68)(H,59,66)(H,60,72)(H,61,64)(H,62,65)/t39-,40-,41-,42-,43+,47-,48-/m0/s1
InChIKeyRCHROMBTTACKLO-OQWXBFIESA-N
XLogP4.25
TPSA259.54 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.32
LogP ≤ 54.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze methyl (2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoate with MolForge

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Related Compounds

methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]pentanoate
CID 102239456
benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate
CID 175914456
methyl (2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[2-[[2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 134826917
(2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 175914446
2-[[2-[[2-[[2-[[1-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 71435600
benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate
CID 175918212
tert-butyl N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101499667
methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate
CID 70062022
benzyl (2S)-3-methyl-2-[[(2R)-4-methyl-2-[[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoacetyl]amino]pentanoyl]amino]butanoate
CID 10794253
tert-butyl 2-[[1-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 3103032
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 122398029
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoate (CID 101382311) is methyl (2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoate?
The InChIKey is RCHROMBTTACKLO-OQWXBFIESA-N. The full InChI is InChI=1S/C55H84N8O11/c1-33(2)26-41(49(67)57-40(29-38-22-17-14-18-23-38)31-45(65)62-48(36(7)8)53(71)73-12)59-46(66)32-56-51(69)43-24-19-25-63(43)52(70)47(35(5)6)61-44(64)30-39(28-37-20-15-13-16-21-37)58-50(68)42(27-34(3)4)60-54(72)74-55(9,10)11/h13-18,20-23,33-36,39-43,47-48H,19,24-32H2,1-12H3,(H,56,69)(H,57,67)(H,58,68)(H,59,66)(H,60,72)(H,61,64)(H,62,65)/t39-,40-,41-,42-,43+,47-,48-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoate has a molecular weight of 1033.32 g/mol, XLogP of 4.25, 27 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoate is sourced from PubChem (CID 101382311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).