tert-butyl 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoate;4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid;methane;2,2,2-trifluoroacetaldehyde

C73H93F3N8O13 — CID 158744091

IUPACtert-butyl 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoate;4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C.C.CC(C)C(NC(=O)[C@H](C)NCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C(=O)O)cc1.CC(C)C(NC(=O)[C@H](C)NCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1.O=CC(F)(F)F
InChIInChI=1S/C36H44N4O6.C32H36N4O6.C2HF3O.3CH4/c1-22(2)31(33(42)39-25-17-15-24(16-18-25)34(43)46-36(4,5)6)40-32(41)23(3)37-19-20-38-35(44)45-21-30-28-13-9-7-11-26(28)27-12-8-10-14-29(27)30;1-19(2)28(30(38)35-22-14-12-21(13-15-22)31(39)40)36-29(37)20(3)33-16-17-34-32(41)42-18-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27;3-2(4,5)1-6;;;/h7-18,22-23,30-31,37H,19-21H2,1-6H3,(H,38,44)(H,39,42)(H,40,41);4-15,19-20,27-28,33H,16-18H2,1-3H3,(H,34,41)(H,35,38)(H,36,37)(H,39,40);1H;3*1H4/t23-,31?;20-,28?;;;;/m00..../s1
InChIKeyIMQXMSATXXDLBK-WDVZUQSTSA-N
MW1347.58 g/mol
LogP11.87
Rot. Bonds24

About tert-butyl 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoate;4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid;methane;2,2,2-trifluoroacetaldehyde

tert-butyl 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoate;4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 158744091) has the molecular formula C73H93F3N8O13 and a molecular weight of 1347.58 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoate;4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoate;4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid;methane;2,2,2-trifluoroacetaldehyde
PubChem CID158744091
Molecular FormulaC73H93F3N8O13
Molecular Weight1347.58 g/mol
Exact Mass1346.68
IUPAC Nametert-butyl 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoate;4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C.C.CC(C)C(NC(=O)[C@H](C)NCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C(=O)O)cc1.CC(C)C(NC(=O)[C@H](C)NCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1.O=CC(F)(F)F
InChIInChI=1S/C36H44N4O6.C32H36N4O6.C2HF3O.3CH4/c1-22(2)31(33(42)39-25-17-15-24(16-18-25)34(43)46-36(4,5)6)40-32(41)23(3)37-19-20-38-35(44)45-21-30-28-13-9-7-11-26(28)27-12-8-10-14-29(27)30;1-19(2)28(30(38)35-22-14-12-21(13-15-22)31(39)40)36-29(37)20(3)33-16-17-34-32(41)42-18-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27;3-2(4,5)1-6;;;/h7-18,22-23,30-31,37H,19-21H2,1-6H3,(H,38,44)(H,39,42)(H,40,41);4-15,19-20,27-28,33H,16-18H2,1-3H3,(H,34,41)(H,35,38)(H,36,37)(H,39,40);1H;3*1H4/t23-,31?;20-,28?;;;;/m00..../s1
InChIKeyIMQXMSATXXDLBK-WDVZUQSTSA-N
XLogP11.87
TPSA297.79 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001347.58
LogP ≤ 511.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoate;4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid;methane;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

[(3S,6S)-6-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-7-(3-methylphenyl)-2,5-dioxo-3-(phenylmethoxymethyl)heptyl] 2,6-dimethylbenzoate
CID 58176289
[4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-(1-chloro-2,2,2-trifluoroethyl)-N-[2-[2-(methylamino)ethoxy]ethyl]carbamate
CID 59081395
[4-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(2-aminoethoxy)ethyl]-N-[2,2,2-trifluoro-1-[1-[2-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxyethyl]carbamate
CID 59081429
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[4-[4-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid
CID 59414146
tris[4-[[(2R)-6-amino-2-benzamidohexanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
CID 87971167
tris[4-[[(2S)-6-amino-2-benzamidohexanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
CID 87971677
[(3S)-3-[[(2S)-2-[[4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-2-oxo-4-phenylmethoxybutyl] 2,6-dimethylbenzoate
CID 88966241
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(aminomethyl)carbamate;2,2,2-trifluoroacetic acid
CID 90118448
9H-fluoren-9-ylmethyl N-[6-[[(2S)-1-[N-[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-4-(aminomethylcarbamoyloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetic acid
CID 90118450
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[4-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxohexanoyl]amino]butanoylamino]-2-fluorobenzoyl]amino]-3-(3-methylphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-6-(methylamino)hexanoic acid
CID 90747154
2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-[(2-aminoacetyl)amino]-3-methylbutanoate
CID 130476165
2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl 2-[[(2R)-2-amino-3-methylbutanoyl]amino]acetate
CID 130476177

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoate;4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid;methane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoate;4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid;methane;2,2,2-trifluoroacetaldehyde (CID 158744091) is tert-butyl 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoate;4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid;methane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoate;4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid;methane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoate;4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid;methane;2,2,2-trifluoroacetaldehyde is C.C.C.CC(C)C(NC(=O)[C@H](C)NCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C(=O)O)cc1.CC(C)C(NC(=O)[C@H](C)NCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1.O=CC(F)(F)F.
What is the InChIKey of tert-butyl 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoate;4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid;methane;2,2,2-trifluoroacetaldehyde?
The InChIKey is IMQXMSATXXDLBK-WDVZUQSTSA-N. The full InChI is InChI=1S/C36H44N4O6.C32H36N4O6.C2HF3O.3CH4/c1-22(2)31(33(42)39-25-17-15-24(16-18-25)34(43)46-36(4,5)6)40-32(41)23(3)37-19-20-38-35(44)45-21-30-28-13-9-7-11-26(28)27-12-8-10-14-29(27)30;1-19(2)28(30(38)35-22-14-12-21(13-15-22)31(39)40)36-29(37)20(3)33-16-17-34-32(41)42-18-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27;3-2(4,5)1-6;;;/h7-18,22-23,30-31,37H,19-21H2,1-6H3,(H,38,44)(H,39,42)(H,40,41);4-15,19-20,27-28,33H,16-18H2,1-3H3,(H,34,41)(H,35,38)(H,36,37)(H,39,40);1H;3*1H4/t23-,31?;20-,28?;;;;/m00..../s1.
What are the key properties of tert-butyl 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoate;4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid;methane;2,2,2-trifluoroacetaldehyde?
tert-butyl 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoate;4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1347.58 g/mol, XLogP of 11.87, 24 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoate;4-[[2-[[(2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]propanoyl]amino]-3-methylbutanoyl]amino]benzoic acid;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158744091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).