methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S)-2-[[2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoate

C55H92N10O14 — CID 10887674

IUPACmethyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S)-2-[[2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@H](C)OCc1ccccc1
InChIInChI=1S/C55H92N10O14/c1-20-33(10)42(61-46(70)40(31(6)7)59-45(69)39(30(4)5)58-37(67)27-56-36(66)26-57-44(68)38(29(2)3)63-52(76)79-53(12,13)14)49(73)64-54(15,16)50(74)62-43(34(11)78-28-35-24-22-21-23-25-35)47(71)60-41(32(8)9)48(72)65-55(17,18)51(75)77-19/h21-25,29-34,38-43H,20,26-28H2,1-19H3,(H,56,66)(H,57,68)(H,58,67)(H,59,69)(H,60,71)(H,61,70)(H,62,74)(H,63,76)(H,64,73)(H,65,72)/t33-,34+,38-,39-,40-,41+,42-,43-/m1/s1
InChIKeyPRPNFVNVCLJUIR-YADBHJEYSA-N
MW1117.40 g/mol
LogP1.77
Rot. Bonds30

About methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S)-2-[[2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoate

methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S)-2-[[2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoate (PubChem CID 10887674) has the molecular formula C55H92N10O14 and a molecular weight of 1117.40 g/mol. Its IUPAC name is methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S)-2-[[2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S)-2-[[2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoate
PubChem CID10887674
Molecular FormulaC55H92N10O14
Molecular Weight1117.40 g/mol
Exact Mass1116.68
IUPAC Namemethyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S)-2-[[2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@H](C)OCc1ccccc1
InChIInChI=1S/C55H92N10O14/c1-20-33(10)42(61-46(70)40(31(6)7)59-45(69)39(30(4)5)58-37(67)27-56-36(66)26-57-44(68)38(29(2)3)63-52(76)79-53(12,13)14)49(73)64-54(15,16)50(74)62-43(34(11)78-28-35-24-22-21-23-25-35)47(71)60-41(32(8)9)48(72)65-55(17,18)51(75)77-19/h21-25,29-34,38-43H,20,26-28H2,1-19H3,(H,56,66)(H,57,68)(H,58,67)(H,59,69)(H,60,71)(H,61,70)(H,62,74)(H,63,76)(H,64,73)(H,65,72)/t33-,34+,38-,39-,40-,41+,42-,43-/m1/s1
InChIKeyPRPNFVNVCLJUIR-YADBHJEYSA-N
XLogP1.77
TPSA335.76 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.40
LogP ≤ 51.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S)-2-[[2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2S,3R)-2-[[2-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoate
CID 11062179
methyl 2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[(2R)-3-methyl-2-[[(2R,3S)-2-[[2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[2-[[(2R)-3-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoate
CID 11343941
tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499
(2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid
CID 71060529
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
CID 10412070
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
tert-butyl N-[(2S)-1-[[2-[[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-benzylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164622048
tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 2218191
tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
CID 165468060
ethyl (2S)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylpropanoate
CID 131712163
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 131739575

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S)-2-[[2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S)-2-[[2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoate (CID 10887674) is methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S)-2-[[2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S)-2-[[2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S)-2-[[2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoate is CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@H](C)OCc1ccccc1.
What is the InChIKey of methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S)-2-[[2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoate?
The InChIKey is PRPNFVNVCLJUIR-YADBHJEYSA-N. The full InChI is InChI=1S/C55H92N10O14/c1-20-33(10)42(61-46(70)40(31(6)7)59-45(69)39(30(4)5)58-37(67)27-56-36(66)26-57-44(68)38(29(2)3)63-52(76)79-53(12,13)14)49(73)64-54(15,16)50(74)62-43(34(11)78-28-35-24-22-21-23-25-35)47(71)60-41(32(8)9)48(72)65-55(17,18)51(75)77-19/h21-25,29-34,38-43H,20,26-28H2,1-19H3,(H,56,66)(H,57,68)(H,58,67)(H,59,69)(H,60,71)(H,61,70)(H,62,74)(H,63,76)(H,64,73)(H,65,72)/t33-,34+,38-,39-,40-,41+,42-,43-/m1/s1.
What are the key properties of methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S)-2-[[2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoate?
methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S)-2-[[2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoate has a molecular weight of 1117.40 g/mol, XLogP of 1.77, 30 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S)-2-[[2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoate is sourced from PubChem (CID 10887674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).