methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

C46H57FN6O9 — CID 5481554

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)c1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C46H57FN6O9/c1-25(2)37(43(57)51-38(26(3)4)45(59)61-7)50-42(56)35-22-15-23-53(35)44(58)39(36(47)29-16-9-8-10-17-29)52-41(55)27(5)48-40(54)28(6)49-46(60)62-24-34-32-20-13-11-18-30(32)31-19-12-14-21-33(31)34/h8-14,16-21,25-28,34-39H,15,22-24H2,1-7H3,(H,48,54)(H,49,60)(H,50,56)(H,51,57)(H,52,55)/t27-,28-,35-,36?,37-,38-,39+/m0/s1
InChIKeyMVJGWTWPYFDZED-YJQZHQPBSA-N
MW856.99 g/mol
LogP4.06
Rot. Bonds17

About methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 5481554) has the molecular formula C46H57FN6O9 and a molecular weight of 856.99 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID5481554
Molecular FormulaC46H57FN6O9
Molecular Weight856.99 g/mol
Exact Mass856.42
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)c1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C46H57FN6O9/c1-25(2)37(43(57)51-38(26(3)4)45(59)61-7)50-42(56)35-22-15-23-53(35)44(58)39(36(47)29-16-9-8-10-17-29)52-41(55)27(5)48-40(54)28(6)49-46(60)62-24-34-32-20-13-11-18-30(32)31-19-12-14-21-33(31)34/h8-14,16-21,25-28,34-39H,15,22-24H2,1-7H3,(H,48,54)(H,49,60)(H,50,56)(H,51,57)(H,52,55)/t27-,28-,35-,36?,37-,38-,39+/m0/s1
InChIKeyMVJGWTWPYFDZED-YJQZHQPBSA-N
XLogP4.06
TPSA201.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500856.99
LogP ≤ 54.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 5481577
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 5481421
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 5481413
9H-fluoren-9-ylmethyl (2S)-2-[[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67892308
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(2,6-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 20832645
naphthalen-1-yl 2-[[1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 161414405
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
methyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate
CID 163199667
9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate
CID 122192544
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 20834250
9H-fluoren-9-ylmethyl N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 90347540

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (CID 5481554) is methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)c1ccccc1)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is MVJGWTWPYFDZED-YJQZHQPBSA-N. The full InChI is InChI=1S/C46H57FN6O9/c1-25(2)37(43(57)51-38(26(3)4)45(59)61-7)50-42(56)35-22-15-23-53(35)44(58)39(36(47)29-16-9-8-10-17-29)52-41(55)27(5)48-40(54)28(6)49-46(60)62-24-34-32-20-13-11-18-30(32)31-19-12-14-21-33(31)34/h8-14,16-21,25-28,34-39H,15,22-24H2,1-7H3,(H,48,54)(H,49,60)(H,50,56)(H,51,57)(H,52,55)/t27-,28-,35-,36?,37-,38-,39+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 856.99 g/mol, XLogP of 4.06, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-fluoro-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 5481554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).