methyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate

C36H58N6O9S — CID 13055284

IUPACmethyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C36H58N6O9S/c1-21(2)18-26(31(45)40-25(16-17-52-10)34(48)50-9)39-28(43)20-37-33(47)29(22(3)4)42-32(46)27(19-24-14-12-11-13-15-24)41-30(44)23(5)38-35(49)51-36(6,7)8/h11-15,21-23,25-27,29H,16-20H2,1-10H3,(H,37,47)(H,38,49)(H,39,43)(H,40,45)(H,41,44)(H,42,46)/t23-,25-,26-,27-,29-/m0/s1
InChIKeyPQSHLGLLATWVLR-YZXAOCOMSA-N
MW750.96 g/mol
LogP1.83
Rot. Bonds20

About methyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 13055284) has the molecular formula C36H58N6O9S and a molecular weight of 750.96 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID13055284
Molecular FormulaC36H58N6O9S
Molecular Weight750.96 g/mol
Exact Mass750.40
IUPAC Namemethyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C36H58N6O9S/c1-21(2)18-26(31(45)40-25(16-17-52-10)34(48)50-9)39-28(43)20-37-33(47)29(22(3)4)42-32(46)27(19-24-14-12-11-13-15-24)41-30(44)23(5)38-35(49)51-36(6,7)8/h11-15,21-23,25-27,29H,16-20H2,1-10H3,(H,37,47)(H,38,49)(H,39,43)(H,40,45)(H,41,44)(H,42,46)/t23-,25-,26-,27-,29-/m0/s1
InChIKeyPQSHLGLLATWVLR-YZXAOCOMSA-N
XLogP1.83
TPSA210.13 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.96
LogP ≤ 51.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R)-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate;dihydrate
CID 139054813
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13055288
methyl (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[6-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 10582373
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 124528142
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
methyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 11285332
ethyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 10952607
tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 102250190
methyl (2S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 15602546
methyl (2S)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 45049926
methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 11291837
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate (CID 13055284) is methyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is PQSHLGLLATWVLR-YZXAOCOMSA-N. The full InChI is InChI=1S/C36H58N6O9S/c1-21(2)18-26(31(45)40-25(16-17-52-10)34(48)50-9)39-28(43)20-37-33(47)29(22(3)4)42-32(46)27(19-24-14-12-11-13-15-24)41-30(44)23(5)38-35(49)51-36(6,7)8/h11-15,21-23,25-27,29H,16-20H2,1-10H3,(H,37,47)(H,38,49)(H,39,43)(H,40,45)(H,41,44)(H,42,46)/t23-,25-,26-,27-,29-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 750.96 g/mol, XLogP of 1.83, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 13055284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).