methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2S)-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-phenylpropanoyl]amino]butanoyl]amino]propanoate

C55H92N10O13 — CID 10260629

IUPACmethyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2S)-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-phenylpropanoyl]amino]butanoyl]amino]propanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=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](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)C(C)C
InChIInChI=1S/C55H92N10O13/c1-21-33(10)41(47(72)64-54(16,17)48(73)57-35(27-34-25-23-22-24-26-34)42(67)58-40(32(8)9)46(71)65-55(18,19)50(75)77-20)60-44(69)38(30(4)5)59-45(70)39(31(6)7)61-49(74)53(14,15)63-36(66)28-56-43(68)37(29(2)3)62-51(76)78-52(11,12)13/h22-26,29-33,35,37-41H,21,27-28H2,1-20H3,(H,56,68)(H,57,73)(H,58,67)(H,59,70)(H,60,69)(H,61,74)(H,62,76)(H,63,66)(H,64,72)(H,65,71)/t33-,35-,37-,38-,39-,40-,41-/m0/s1
InChIKeyXPGMDHBMKACPGG-LTEADWRLSA-N
MW1101.40 g/mol
LogP2.19
Rot. Bonds28

About methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2S)-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-phenylpropanoyl]amino]butanoyl]amino]propanoate

methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2S)-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-phenylpropanoyl]amino]butanoyl]amino]propanoate (PubChem CID 10260629) has the molecular formula C55H92N10O13 and a molecular weight of 1101.40 g/mol. Its IUPAC name is methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2S)-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-phenylpropanoyl]amino]butanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2S)-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-phenylpropanoyl]amino]butanoyl]amino]propanoate
PubChem CID10260629
Molecular FormulaC55H92N10O13
Molecular Weight1101.40 g/mol
Exact Mass1100.68
IUPAC Namemethyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2S)-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-phenylpropanoyl]amino]butanoyl]amino]propanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=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](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)C(C)C
InChIInChI=1S/C55H92N10O13/c1-21-33(10)41(47(72)64-54(16,17)48(73)57-35(27-34-25-23-22-24-26-34)42(67)58-40(32(8)9)46(71)65-55(18,19)50(75)77-20)60-44(69)38(30(4)5)59-45(70)39(31(6)7)61-49(74)53(14,15)63-36(66)28-56-43(68)37(29(2)3)62-51(76)78-52(11,12)13/h22-26,29-33,35,37-41H,21,27-28H2,1-20H3,(H,56,68)(H,57,73)(H,58,67)(H,59,70)(H,60,69)(H,61,74)(H,62,76)(H,63,66)(H,64,72)(H,65,71)/t33-,35-,37-,38-,39-,40-,41-/m0/s1
InChIKeyXPGMDHBMKACPGG-LTEADWRLSA-N
XLogP2.19
TPSA326.53 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.40
LogP ≤ 52.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2S)-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-phenylpropanoyl]amino]butanoyl]amino]propanoate with MolForge

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Related Compounds

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CID 3083714
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-phenylethyl]carbamate
CID 9904539
Permetin A
CID 172928
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine
CID 125628
PD 157672
CID 5311350
tert-butyl N-[(1S)-1-[(2-oxoethyl)carbamoyl]-2-phenylethyl]carbamate
CID 11702249
peptide 30 [PMID: 27019010]
CID 11750118
Sansalvamide A amide
CID 11490180
tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58336634
cyclo[L-alanyl-D-alloisoleucyl-(3S,4S)-3-hydroxy-4-methyloctanoyl-L-phenylalanyl]
CID 9848317
Beauveriolide I
CID 9913349
IB-01212
CID 11520915

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2S)-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-phenylpropanoyl]amino]butanoyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2S)-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-phenylpropanoyl]amino]butanoyl]amino]propanoate (CID 10260629) is methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2S)-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-phenylpropanoyl]amino]butanoyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2S)-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-phenylpropanoyl]amino]butanoyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2S)-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-phenylpropanoyl]amino]butanoyl]amino]propanoate is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=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](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2S)-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-phenylpropanoyl]amino]butanoyl]amino]propanoate?
The InChIKey is XPGMDHBMKACPGG-LTEADWRLSA-N. The full InChI is InChI=1S/C55H92N10O13/c1-21-33(10)41(47(72)64-54(16,17)48(73)57-35(27-34-25-23-22-24-26-34)42(67)58-40(32(8)9)46(71)65-55(18,19)50(75)77-20)60-44(69)38(30(4)5)59-45(70)39(31(6)7)61-49(74)53(14,15)63-36(66)28-56-43(68)37(29(2)3)62-51(76)78-52(11,12)13/h22-26,29-33,35,37-41H,21,27-28H2,1-20H3,(H,56,68)(H,57,73)(H,58,67)(H,59,70)(H,60,69)(H,61,74)(H,62,76)(H,63,66)(H,64,72)(H,65,71)/t33-,35-,37-,38-,39-,40-,41-/m0/s1.
What are the key properties of methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2S)-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-phenylpropanoyl]amino]butanoyl]amino]propanoate?
methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2S)-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-phenylpropanoyl]amino]butanoyl]amino]propanoate has a molecular weight of 1101.40 g/mol, XLogP of 2.19, 28 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[(2S)-3-methyl-2-[[(2S)-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-phenylpropanoyl]amino]butanoyl]amino]propanoate is sourced from PubChem (CID 10260629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).