[(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate

C60H82N4O15 — CID 134214569

IUPAC[(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate
SMILESCC(C)C[C@@H](OC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)N[C@H](C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)OCc1ccccc1)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C60H82N4O15/c1-32(2)28-46(53(66)63-49(35(7)8)57(70)77-39(14)55(68)74-30-40-22-16-15-17-23-40)78-58(71)50(36(9)10)61-52(65)38(13)76-56(69)48(34(5)6)62-54(67)47(29-33(3)4)79-59(72)51(37(11)12)64-60(73)75-31-45-43-26-20-18-24-41(43)42-25-19-21-27-44(42)45/h15-27,32-39,45-51H,28-31H2,1-14H3,(H,61,65)(H,62,67)(H,63,66)(H,64,73)/t38-,39-,46+,47+,48+,49+,50-,51-/m0/s1
InChIKeyZKJMPAHWNJDFGI-FMHZCFKSSA-N
MW1099.33 g/mol
LogP7.49
Rot. Bonds28

About [(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate

[(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate (PubChem CID 134214569) has the molecular formula C60H82N4O15 and a molecular weight of 1099.33 g/mol. Its IUPAC name is [(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate
PubChem CID134214569
Molecular FormulaC60H82N4O15
Molecular Weight1099.33 g/mol
Exact Mass1098.58
IUPAC Name[(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate
SMILESCC(C)C[C@@H](OC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)N[C@H](C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)OCc1ccccc1)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C60H82N4O15/c1-32(2)28-46(53(66)63-49(35(7)8)57(70)77-39(14)55(68)74-30-40-22-16-15-17-23-40)78-58(71)50(36(9)10)61-52(65)38(13)76-56(69)48(34(5)6)62-54(67)47(29-33(3)4)79-59(72)51(37(11)12)64-60(73)75-31-45-43-26-20-18-24-41(43)42-25-19-21-27-44(42)45/h15-27,32-39,45-51H,28-31H2,1-14H3,(H,61,65)(H,62,67)(H,63,66)(H,64,73)/t38-,39-,46+,47+,48+,49+,50-,51-/m0/s1
InChIKeyZKJMPAHWNJDFGI-FMHZCFKSSA-N
XLogP7.49
TPSA257.13 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.33
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoate
CID 134214563
benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
CID 100954365
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoic acid
CID 130275173
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354
(4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 54084529
ethane;[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2S)-1-[[(2S)-3-methyl-1-[(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl]oxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-methoxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate;[(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate;[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoate;bis((3S,6S,9R,12R,15S,18S,21R,24R,30S,33R,36R)-6,18,30-trimethyl-12,24,36-tris(2-methylpropyl)-3,9,15,21,33-penta(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,22,28-tetrazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone)
CID 159397569
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
benzyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]acetate
CID 118409408
(Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid
CID 70236471
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate?
The IUPAC name of [(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate (CID 134214569) is [(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for [(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate?
The canonical SMILES for [(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate is CC(C)C[C@@H](OC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)N[C@H](C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)OCc1ccccc1)C(C)C)C(C)C)C(C)C.
What is the InChIKey of [(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate?
The InChIKey is ZKJMPAHWNJDFGI-FMHZCFKSSA-N. The full InChI is InChI=1S/C60H82N4O15/c1-32(2)28-46(53(66)63-49(35(7)8)57(70)77-39(14)55(68)74-30-40-22-16-15-17-23-40)78-58(71)50(36(9)10)61-52(65)38(13)76-56(69)48(34(5)6)62-54(67)47(29-33(3)4)79-59(72)51(37(11)12)64-60(73)75-31-45-43-26-20-18-24-41(43)42-25-19-21-27-44(42)45/h15-27,32-39,45-51H,28-31H2,1-14H3,(H,61,65)(H,62,67)(H,63,66)(H,64,73)/t38-,39-,46+,47+,48+,49+,50-,51-/m0/s1.
What are the key properties of [(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate?
[(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate has a molecular weight of 1099.33 g/mol, XLogP of 7.49, 28 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 134214569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).