9H-fluoren-9-ylmethyl (2S)-2-[[(3R)-3-cyclohexyl-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2,2-difluoropropyl]carbamoyl]pyrrolidine-1-carboxylate

C53H54F2N4O6 — CID 11083475

IUPAC9H-fluoren-9-ylmethyl (2S)-2-[[(3R)-3-cyclohexyl-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2,2-difluoropropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](C1CCCCC1)C(F)(F)CNC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C53H54F2N4O6/c54-53(55,33-56-50(61)47-28-15-29-59(47)52(63)65-32-45-42-26-13-9-22-38(42)39-23-10-14-27-43(39)45)48(35-18-5-2-6-19-35)58-49(60)46(30-34-16-3-1-4-17-34)57-51(62)64-31-44-40-24-11-7-20-36(40)37-21-8-12-25-41(37)44/h1,3-4,7-14,16-17,20-27,35,44-48H,2,5-6,15,18-19,28-33H2,(H,56,61)(H,57,62)(H,58,60)/t46-,47+,48-/m1/s1
InChIKeyDAVAXEYPVXURKD-RADJIOMBSA-N
MW881.03 g/mol
LogP9.37
Rot. Bonds14

About 9H-fluoren-9-ylmethyl (2S)-2-[[(3R)-3-cyclohexyl-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2,2-difluoropropyl]carbamoyl]pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl (2S)-2-[[(3R)-3-cyclohexyl-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2,2-difluoropropyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 11083475) has the molecular formula C53H54F2N4O6 and a molecular weight of 881.03 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S)-2-[[(3R)-3-cyclohexyl-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2,2-difluoropropyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2S)-2-[[(3R)-3-cyclohexyl-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2,2-difluoropropyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID11083475
Molecular FormulaC53H54F2N4O6
Molecular Weight881.03 g/mol
Exact Mass880.40
IUPAC Name9H-fluoren-9-ylmethyl (2S)-2-[[(3R)-3-cyclohexyl-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2,2-difluoropropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](C1CCCCC1)C(F)(F)CNC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C53H54F2N4O6/c54-53(55,33-56-50(61)47-28-15-29-59(47)52(63)65-32-45-42-26-13-9-22-38(42)39-23-10-14-27-43(39)45)48(35-18-5-2-6-19-35)58-49(60)46(30-34-16-3-1-4-17-34)57-51(62)64-31-44-40-24-11-7-20-36(40)37-21-8-12-25-41(37)44/h1,3-4,7-14,16-17,20-27,35,44-48H,2,5-6,15,18-19,28-33H2,(H,56,61)(H,57,62)(H,58,60)/t46-,47+,48-/m1/s1
InChIKeyDAVAXEYPVXURKD-RADJIOMBSA-N
XLogP9.37
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.03
LogP ≤ 59.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 9H-fluoren-9-ylmethyl (2S)-2-[[(3R)-3-cyclohexyl-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2,2-difluoropropyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-2-carboxylic acid;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 159825962
trityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 175747666
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
9H-fluoren-9-ylmethyl N-[1-[[1-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10395683
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid
CID 71733920
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 16663740
9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 10996305
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 175899094
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]benzoic acid
CID 139533437
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[(3R)-3-cyclohexyl-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2,2-difluoropropyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[(3R)-3-cyclohexyl-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2,2-difluoropropyl]carbamoyl]pyrrolidine-1-carboxylate (CID 11083475) is 9H-fluoren-9-ylmethyl (2S)-2-[[(3R)-3-cyclohexyl-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2,2-difluoropropyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S)-2-[[(3R)-3-cyclohexyl-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2,2-difluoropropyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2S)-2-[[(3R)-3-cyclohexyl-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2,2-difluoropropyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](C1CCCCC1)C(F)(F)CNC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2S)-2-[[(3R)-3-cyclohexyl-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2,2-difluoropropyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DAVAXEYPVXURKD-RADJIOMBSA-N. The full InChI is InChI=1S/C53H54F2N4O6/c54-53(55,33-56-50(61)47-28-15-29-59(47)52(63)65-32-45-42-26-13-9-22-38(42)39-23-10-14-27-43(39)45)48(35-18-5-2-6-19-35)58-49(60)46(30-34-16-3-1-4-17-34)57-51(62)64-31-44-40-24-11-7-20-36(40)37-21-8-12-25-41(37)44/h1,3-4,7-14,16-17,20-27,35,44-48H,2,5-6,15,18-19,28-33H2,(H,56,61)(H,57,62)(H,58,60)/t46-,47+,48-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2S)-2-[[(3R)-3-cyclohexyl-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2,2-difluoropropyl]carbamoyl]pyrrolidine-1-carboxylate?
9H-fluoren-9-ylmethyl (2S)-2-[[(3R)-3-cyclohexyl-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2,2-difluoropropyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 881.03 g/mol, XLogP of 9.37, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2S)-2-[[(3R)-3-cyclohexyl-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2,2-difluoropropyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11083475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).