[(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

C41H50N2O9 — CID 134214563

IUPAC[(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
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)OCc1ccccc1)C(C)C
InChIInChI=1S/C41H50N2O9/c1-24(2)21-34(37(44)42-35(25(3)4)39(46)51-27(7)38(45)49-22-28-15-9-8-10-16-28)52-40(47)36(26(5)6)43-41(48)50-23-33-31-19-13-11-17-29(31)30-18-12-14-20-32(30)33/h8-20,24-27,33-36H,21-23H2,1-7H3,(H,42,44)(H,43,48)/t27-,34+,35+,36-/m0/s1
InChIKeyMSIXIKOEMYYWKI-OUJGSVSLSA-N
MW714.86 g/mol
LogP6.32
Rot. Bonds16

About [(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

[(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 (PubChem CID 134214563) has the molecular formula C41H50N2O9 and a molecular weight of 714.86 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134214563
Molecular FormulaC41H50N2O9
Molecular Weight714.86 g/mol
Exact Mass714.35
IUPAC Name[(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
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)OCc1ccccc1)C(C)C
InChIInChI=1S/C41H50N2O9/c1-24(2)21-34(37(44)42-35(25(3)4)39(46)51-27(7)38(45)49-22-28-15-9-8-10-16-28)52-40(47)36(26(5)6)43-41(48)50-23-33-31-19-13-11-17-29(31)30-18-12-14-20-32(30)33/h8-20,24-27,33-36H,21-23H2,1-7H3,(H,42,44)(H,43,48)/t27-,34+,35+,36-/m0/s1
InChIKeyMSIXIKOEMYYWKI-OUJGSVSLSA-N
XLogP6.32
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.86
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(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
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
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
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
benzyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]acetate
CID 118409408
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
[(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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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)OCc1ccccc1)C(C)C.
What is the InChIKey of [(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?
The InChIKey is MSIXIKOEMYYWKI-OUJGSVSLSA-N. The full InChI is InChI=1S/C41H50N2O9/c1-24(2)21-34(37(44)42-35(25(3)4)39(46)51-27(7)38(45)49-22-28-15-9-8-10-16-28)52-40(47)36(26(5)6)43-41(48)50-23-33-31-19-13-11-17-29(31)30-18-12-14-20-32(30)33/h8-20,24-27,33-36H,21-23H2,1-7H3,(H,42,44)(H,43,48)/t27-,34+,35+,36-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 714.86 g/mol, XLogP of 6.32, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134214563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).