tert-butyl 4-[[2-[[(2S)-2-(2-acetamidoethylamino)propanoyl]amino]-3-methylbutanoyl]amino]benzoate;tert-butyl 4-[[2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]benzoate;9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate;methane;2,2,2-trifluoroacetaldehyde

C64H93F3N8O13 — CID 162123579

IUPACtert-butyl 4-[[2-[[(2S)-2-(2-acetamidoethylamino)propanoyl]amino]-3-methylbutanoyl]amino]benzoate;tert-butyl 4-[[2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]benzoate;9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C.C.CC(=O)NCCN[C@@H](C)C(=O)NC(C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)C(C)C.CC(C)C(NC(=O)[C@H](C)N)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1.O=CC(F)(F)F.O=CCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H36N4O5.C19H29N3O4.C17H15NO3.C2HF3O.3CH4/c1-14(2)19(27-20(29)15(3)24-12-13-25-16(4)28)21(30)26-18-10-8-17(9-11-18)22(31)32-23(5,6)7;1-11(2)15(22-16(23)12(3)20)17(24)21-14-9-7-13(8-10-14)18(25)26-19(4,5)6;19-10-9-18-17(20)21-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;3-2(4,5)1-6;;;/h8-11,14-15,19,24H,12-13H2,1-7H3,(H,25,28)(H,26,30)(H,27,29);7-12,15H,20H2,1-6H3,(H,21,24)(H,22,23);1-8,10,16H,9,11H2,(H,18,20);1H;3*1H4/t15-,19?;12-,15?;;;;;/m00...../s1
InChIKeyZHSRRHDRKHCLBG-DGIDZWTGSA-N
MW1239.48 g/mol
LogP9.28
Rot. Bonds20

About tert-butyl 4-[[2-[[(2S)-2-(2-acetamidoethylamino)propanoyl]amino]-3-methylbutanoyl]amino]benzoate;tert-butyl 4-[[2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]benzoate;9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate;methane;2,2,2-trifluoroacetaldehyde

tert-butyl 4-[[2-[[(2S)-2-(2-acetamidoethylamino)propanoyl]amino]-3-methylbutanoyl]amino]benzoate;tert-butyl 4-[[2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]benzoate;9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 162123579) has the molecular formula C64H93F3N8O13 and a molecular weight of 1239.48 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[(2S)-2-(2-acetamidoethylamino)propanoyl]amino]-3-methylbutanoyl]amino]benzoate;tert-butyl 4-[[2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]benzoate;9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[(2S)-2-(2-acetamidoethylamino)propanoyl]amino]-3-methylbutanoyl]amino]benzoate;tert-butyl 4-[[2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]benzoate;9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate;methane;2,2,2-trifluoroacetaldehyde
PubChem CID162123579
Molecular FormulaC64H93F3N8O13
Molecular Weight1239.48 g/mol
Exact Mass1238.68
IUPAC Nametert-butyl 4-[[2-[[(2S)-2-(2-acetamidoethylamino)propanoyl]amino]-3-methylbutanoyl]amino]benzoate;tert-butyl 4-[[2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]benzoate;9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C.C.CC(=O)NCCN[C@@H](C)C(=O)NC(C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)C(C)C.CC(C)C(NC(=O)[C@H](C)N)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1.O=CC(F)(F)F.O=CCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H36N4O5.C19H29N3O4.C17H15NO3.C2HF3O.3CH4/c1-14(2)19(27-20(29)15(3)24-12-13-25-16(4)28)21(30)26-18-10-8-17(9-11-18)22(31)32-23(5,6)7;1-11(2)15(22-16(23)12(3)20)17(24)21-14-9-7-13(8-10-14)18(25)26-19(4,5)6;19-10-9-18-17(20)21-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;3-2(4,5)1-6;;;/h8-11,14-15,19,24H,12-13H2,1-7H3,(H,25,28)(H,26,30)(H,27,29);7-12,15H,20H2,1-6H3,(H,21,24)(H,22,23);1-8,10,16H,9,11H2,(H,18,20);1H;3*1H4/t15-,19?;12-,15?;;;;;/m00...../s1
InChIKeyZHSRRHDRKHCLBG-DGIDZWTGSA-N
XLogP9.28
TPSA308.62 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001239.48
LogP ≤ 59.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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-acetamidoethylamino)propanoyl]amino]-3-methylbutanoyl]amino]benzoate;tert-butyl 4-[[2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]benzoate;9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate;methane;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

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ethyl 4-[4-[5-[9-(2,2,2-trifluoroethylcarbamoyl)-9H-fluoren-9-yl]pentyl]piperazin-1-yl]benzoate
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CID 22180539
Ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate
CID 22180600
2-(9H-fluoren-9-yl)ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate
CID 57465433
2-[9-(2,2,2-Trifluoroethylcarbamoyl)fluoren-9-yl]ethyl 4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoate
CID 57503469
[(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
tert-butyl N-[(5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxypropanoyl]amino]-6-oxo-6-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexyl]carbamate
CID 68045930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[(2S)-2-(2-acetamidoethylamino)propanoyl]amino]-3-methylbutanoyl]amino]benzoate;tert-butyl 4-[[2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]benzoate;9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate;methane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 4-[[2-[[(2S)-2-(2-acetamidoethylamino)propanoyl]amino]-3-methylbutanoyl]amino]benzoate;tert-butyl 4-[[2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]benzoate;9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate;methane;2,2,2-trifluoroacetaldehyde (CID 162123579) is tert-butyl 4-[[2-[[(2S)-2-(2-acetamidoethylamino)propanoyl]amino]-3-methylbutanoyl]amino]benzoate;tert-butyl 4-[[2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]benzoate;9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate;methane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 4-[[2-[[(2S)-2-(2-acetamidoethylamino)propanoyl]amino]-3-methylbutanoyl]amino]benzoate;tert-butyl 4-[[2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]benzoate;9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate;methane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 4-[[2-[[(2S)-2-(2-acetamidoethylamino)propanoyl]amino]-3-methylbutanoyl]amino]benzoate;tert-butyl 4-[[2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]benzoate;9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate;methane;2,2,2-trifluoroacetaldehyde is C.C.C.CC(=O)NCCN[C@@H](C)C(=O)NC(C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)C(C)C.CC(C)C(NC(=O)[C@H](C)N)C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1.O=CC(F)(F)F.O=CCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl 4-[[2-[[(2S)-2-(2-acetamidoethylamino)propanoyl]amino]-3-methylbutanoyl]amino]benzoate;tert-butyl 4-[[2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]benzoate;9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate;methane;2,2,2-trifluoroacetaldehyde?
The InChIKey is ZHSRRHDRKHCLBG-DGIDZWTGSA-N. The full InChI is InChI=1S/C23H36N4O5.C19H29N3O4.C17H15NO3.C2HF3O.3CH4/c1-14(2)19(27-20(29)15(3)24-12-13-25-16(4)28)21(30)26-18-10-8-17(9-11-18)22(31)32-23(5,6)7;1-11(2)15(22-16(23)12(3)20)17(24)21-14-9-7-13(8-10-14)18(25)26-19(4,5)6;19-10-9-18-17(20)21-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;3-2(4,5)1-6;;;/h8-11,14-15,19,24H,12-13H2,1-7H3,(H,25,28)(H,26,30)(H,27,29);7-12,15H,20H2,1-6H3,(H,21,24)(H,22,23);1-8,10,16H,9,11H2,(H,18,20);1H;3*1H4/t15-,19?;12-,15?;;;;;/m00...../s1.
What are the key properties of tert-butyl 4-[[2-[[(2S)-2-(2-acetamidoethylamino)propanoyl]amino]-3-methylbutanoyl]amino]benzoate;tert-butyl 4-[[2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]benzoate;9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate;methane;2,2,2-trifluoroacetaldehyde?
tert-butyl 4-[[2-[[(2S)-2-(2-acetamidoethylamino)propanoyl]amino]-3-methylbutanoyl]amino]benzoate;tert-butyl 4-[[2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]benzoate;9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1239.48 g/mol, XLogP of 9.28, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[(2S)-2-(2-acetamidoethylamino)propanoyl]amino]-3-methylbutanoyl]amino]benzoate;tert-butyl 4-[[2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]benzoate;9H-fluoren-9-ylmethyl N-(2-oxoethyl)carbamate;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 162123579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).