9H-fluoren-9-yl N-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2,2,2-trifluoroethoxymethylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate

C27H31F3N4O6 — CID 171812068

IUPAC9H-fluoren-9-yl N-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2,2,2-trifluoroethoxymethylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)OC1c2ccccc2-c2ccccc21)C(=O)NCOCC(F)(F)F
InChIInChI=1S/C27H31F3N4O6/c1-15(23(35)31-14-39-13-27(28,29)30)32-24(36)16(2)33-25(37)17(3)34(4)26(38)40-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,15-17,22H,13-14H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)/t15-,16-,17-/m0/s1
InChIKeyVSDFNIYIRILZTG-ULQDDVLXSA-N
MW564.56 g/mol
LogP2.88
Rot. Bonds10

About 9H-fluoren-9-yl N-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2,2,2-trifluoroethoxymethylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate

9H-fluoren-9-yl N-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2,2,2-trifluoroethoxymethylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate (PubChem CID 171812068) has the molecular formula C27H31F3N4O6 and a molecular weight of 564.56 g/mol. Its IUPAC name is 9H-fluoren-9-yl N-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2,2,2-trifluoroethoxymethylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-yl N-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2,2,2-trifluoroethoxymethylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate
PubChem CID171812068
Molecular FormulaC27H31F3N4O6
Molecular Weight564.56 g/mol
Exact Mass564.22
IUPAC Name9H-fluoren-9-yl N-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2,2,2-trifluoroethoxymethylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)OC1c2ccccc2-c2ccccc21)C(=O)NCOCC(F)(F)F
InChIInChI=1S/C27H31F3N4O6/c1-15(23(35)31-14-39-13-27(28,29)30)32-24(36)16(2)33-25(37)17(3)34(4)26(38)40-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,15-17,22H,13-14H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)/t15-,16-,17-/m0/s1
InChIKeyVSDFNIYIRILZTG-ULQDDVLXSA-N
XLogP2.88
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.56
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-yl N-[(2S)-1-[[(2S)-1-[4-[1-hydroxy-2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 176888958
9H-fluoren-9-yl N-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
CID 140689944
9H-fluoren-9-yl N-methyl-N-[2-(methylamino)ethyl]carbamate;hydrochloride
CID 172594673
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]propanoyl]amino]propanoate
CID 23636339
9H-fluoren-9-yl N-amino-N-methylcarbamate
CID 100991208
(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]butanedioic acid
CID 175747681
9H-fluoren-9-yl N-[(2S)-2-hydroxy-3,3-dimethylbutyl]carbamate
CID 132580669
9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812
9H-fluoren-9-yl 2,2-dimethylbutanoate
CID 58031020
2-[9H-fluoren-9-ylmethoxycarbonyl(trifluoromethyl)amino]propanoic acid
CID 155888114
9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate
CID 102097431
prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate
CID 164550283

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-yl N-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2,2,2-trifluoroethoxymethylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-yl N-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2,2,2-trifluoroethoxymethylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate (CID 171812068) is 9H-fluoren-9-yl N-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2,2,2-trifluoroethoxymethylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-yl N-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2,2,2-trifluoroethoxymethylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-yl N-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2,2,2-trifluoroethoxymethylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate is C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)OC1c2ccccc2-c2ccccc21)C(=O)NCOCC(F)(F)F.
What is the InChIKey of 9H-fluoren-9-yl N-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2,2,2-trifluoroethoxymethylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is VSDFNIYIRILZTG-ULQDDVLXSA-N. The full InChI is InChI=1S/C27H31F3N4O6/c1-15(23(35)31-14-39-13-27(28,29)30)32-24(36)16(2)33-25(37)17(3)34(4)26(38)40-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,15-17,22H,13-14H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)/t15-,16-,17-/m0/s1.
What are the key properties of 9H-fluoren-9-yl N-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2,2,2-trifluoroethoxymethylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate?
9H-fluoren-9-yl N-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2,2,2-trifluoroethoxymethylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 564.56 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-yl N-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2,2,2-trifluoroethoxymethylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 171812068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).