[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid

C49H68F3N7O8 — CID 24970687

IUPAC[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](N)C(=O)NCCCCCC(=O)O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C47H67N7O6.C2HF3O2/c1-32(2)42(48)46(59)50-22-13-7-10-20-41(56)60-40-27-35-18-11-12-19-38(35)43(40)51-44(57)36(25-33-15-8-6-9-16-33)26-37(55)30-54-24-23-53(29-34-17-14-21-49-28-34)31-39(54)45(58)52-47(3,4)5;3-2(4,5)1(6)7/h6,8-9,11-12,14-19,21,28,32,36-37,39-40,42-43,55H,7,10,13,20,22-27,29-31,48H2,1-5H3,(H,50,59)(H,51,57)(H,52,58);(H,6,7)/t36-,37+,39+,40-,42+,43+;/m1./s1
InChIKeyVLOJBZWHDQOUAL-JBBXIFQXSA-N
MW940.12 g/mol
LogP4.71
Rot. Bonds20

About [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid

[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid (PubChem CID 24970687) has the molecular formula C49H68F3N7O8 and a molecular weight of 940.12 g/mol. Its IUPAC name is [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid
PubChem CID24970687
Molecular FormulaC49H68F3N7O8
Molecular Weight940.12 g/mol
Exact Mass939.51
IUPAC Name[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](N)C(=O)NCCCCCC(=O)O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C47H67N7O6.C2HF3O2/c1-32(2)42(48)46(59)50-22-13-7-10-20-41(56)60-40-27-35-18-11-12-19-38(35)43(40)51-44(57)36(25-33-15-8-6-9-16-33)26-37(55)30-54-24-23-53(29-34-17-14-21-49-28-34)31-39(54)45(58)52-47(3,4)5;3-2(4,5)1(6)7/h6,8-9,11-12,14-19,21,28,32,36-37,39-40,42-43,55H,7,10,13,20,22-27,29-31,48H2,1-5H3,(H,50,59)(H,51,57)(H,52,58);(H,6,7)/t36-,37+,39+,40-,42+,43+;/m1./s1
InChIKeyVLOJBZWHDQOUAL-JBBXIFQXSA-N
XLogP4.71
TPSA216.52 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.12
LogP ≤ 54.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid (CID 24970687) is [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid is CC(C)[C@H](N)C(=O)NCCCCCC(=O)O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
The InChIKey is VLOJBZWHDQOUAL-JBBXIFQXSA-N. The full InChI is InChI=1S/C47H67N7O6.C2HF3O2/c1-32(2)42(48)46(59)50-22-13-7-10-20-41(56)60-40-27-35-18-11-12-19-38(35)43(40)51-44(57)36(25-33-15-8-6-9-16-33)26-37(55)30-54-24-23-53(29-34-17-14-21-49-28-34)31-39(54)45(58)52-47(3,4)5;3-2(4,5)1(6)7/h6,8-9,11-12,14-19,21,28,32,36-37,39-40,42-43,55H,7,10,13,20,22-27,29-31,48H2,1-5H3,(H,50,59)(H,51,57)(H,52,58);(H,6,7)/t36-,37+,39+,40-,42+,43+;/m1./s1.
What are the key properties of [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?
[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid has a molecular weight of 940.12 g/mol, XLogP of 4.71, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24970687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).