N-[(1S)-5-(butylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid

C37H43F3N6O5 — CID 16662552

IUPACN-[(1S)-5-(butylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)NCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H42N6O3.C2HF3O2/c1-4-5-17-36-35(43)37-18-9-8-12-31(34-38-22-32(41-34)26-14-13-24-10-6-7-11-25(24)19-26)40-33(42)21-28-23(2)39-30-16-15-27(44-3)20-29(28)30;3-2(4,5)1(6)7/h6-7,10-11,13-16,19-20,22,31,39H,4-5,8-9,12,17-18,21H2,1-3H3,(H,38,41)(H,40,42)(H2,36,37,43);(H,6,7)/t31-;/m0./s1
InChIKeyCOJMHGLRIHHSBO-YNMZEGNTSA-N
MW708.78 g/mol
LogP7.33
Rot. Bonds14

About N-[(1S)-5-(butylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid

N-[(1S)-5-(butylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 16662552) has the molecular formula C37H43F3N6O5 and a molecular weight of 708.78 g/mol. Its IUPAC name is N-[(1S)-5-(butylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1S)-5-(butylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID16662552
Molecular FormulaC37H43F3N6O5
Molecular Weight708.78 g/mol
Exact Mass708.32
IUPAC NameN-[(1S)-5-(butylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)NCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H42N6O3.C2HF3O2/c1-4-5-17-36-35(43)37-18-9-8-12-31(34-38-22-32(41-34)26-14-13-24-10-6-7-11-25(24)19-26)40-33(42)21-28-23(2)39-30-16-15-27(44-3)20-29(28)30;3-2(4,5)1(6)7/h6-7,10-11,13-16,19-20,22,31,39H,4-5,8-9,12,17-18,21H2,1-3H3,(H,38,41)(H,40,42)(H2,36,37,43);(H,6,7)/t31-;/m0./s1
InChIKeyCOJMHGLRIHHSBO-YNMZEGNTSA-N
XLogP7.33
TPSA161.23 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.78
LogP ≤ 57.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-(butylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1S)-5-(butylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid (CID 16662552) is N-[(1S)-5-(butylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1S)-5-(butylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1S)-5-(butylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid is CCCCNC(=O)NCCCC[C@H](NC(=O)Cc1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1S)-5-(butylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is COJMHGLRIHHSBO-YNMZEGNTSA-N. The full InChI is InChI=1S/C35H42N6O3.C2HF3O2/c1-4-5-17-36-35(43)37-18-9-8-12-31(34-38-22-32(41-34)26-14-13-24-10-6-7-11-25(24)19-26)40-33(42)21-28-23(2)39-30-16-15-27(44-3)20-29(28)30;3-2(4,5)1(6)7/h6-7,10-11,13-16,19-20,22,31,39H,4-5,8-9,12,17-18,21H2,1-3H3,(H,38,41)(H,40,42)(H2,36,37,43);(H,6,7)/t31-;/m0./s1.
What are the key properties of N-[(1S)-5-(butylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
N-[(1S)-5-(butylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 708.78 g/mol, XLogP of 7.33, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-5-(butylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16662552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).