N-[(1S)-5-(carbamoylamino)-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

C33H35F3N6O5 — CID 16662624

IUPACN-[(1S)-5-(carbamoylamino)-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
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCNC(N)=O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H34N6O3.C2HF3O2/c1-19-24(25-16-23(40-2)12-13-26(25)35-19)17-29(38)36-27(9-5-6-14-33-31(32)39)30-34-18-28(37-30)22-11-10-20-7-3-4-8-21(20)15-22;3-2(4,5)1(6)7/h3-4,7-8,10-13,15-16,18,27,35H,5-6,9,14,17H2,1-2H3,(H,34,37)(H,36,38)(H3,32,33,39);(H,6,7)/t27-;/m0./s1
InChIKeyVPLQRAKXBXFZDU-YCBFMBTMSA-N
MW652.67 g/mol
LogP5.90
Rot. Bonds11

About N-[(1S)-5-(carbamoylamino)-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-(carbamoylamino)-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 16662624) has the molecular formula C33H35F3N6O5 and a molecular weight of 652.67 g/mol. Its IUPAC name is N-[(1S)-5-(carbamoylamino)-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-(carbamoylamino)-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 CID16662624
Molecular FormulaC33H35F3N6O5
Molecular Weight652.67 g/mol
Exact Mass652.26
IUPAC NameN-[(1S)-5-(carbamoylamino)-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
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCNC(N)=O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H34N6O3.C2HF3O2/c1-19-24(25-16-23(40-2)12-13-26(25)35-19)17-29(38)36-27(9-5-6-14-33-31(32)39)30-34-18-28(37-30)22-11-10-20-7-3-4-8-21(20)15-22;3-2(4,5)1(6)7/h3-4,7-8,10-13,15-16,18,27,35H,5-6,9,14,17H2,1-2H3,(H,34,37)(H,36,38)(H3,32,33,39);(H,6,7)/t27-;/m0./s1
InChIKeyVPLQRAKXBXFZDU-YCBFMBTMSA-N
XLogP5.90
TPSA175.22 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.67
LogP ≤ 55.90
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-(carbamoylamino)-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-(carbamoylamino)-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 16662624) is N-[(1S)-5-(carbamoylamino)-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-(carbamoylamino)-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-(carbamoylamino)-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 COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCNC(N)=O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1S)-5-(carbamoylamino)-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 VPLQRAKXBXFZDU-YCBFMBTMSA-N. The full InChI is InChI=1S/C31H34N6O3.C2HF3O2/c1-19-24(25-16-23(40-2)12-13-26(25)35-19)17-29(38)36-27(9-5-6-14-33-31(32)39)30-34-18-28(37-30)22-11-10-20-7-3-4-8-21(20)15-22;3-2(4,5)1(6)7/h3-4,7-8,10-13,15-16,18,27,35H,5-6,9,14,17H2,1-2H3,(H,34,37)(H,36,38)(H3,32,33,39);(H,6,7)/t27-;/m0./s1.
What are the key properties of N-[(1S)-5-(carbamoylamino)-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-(carbamoylamino)-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 652.67 g/mol, XLogP of 5.90, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-5-(carbamoylamino)-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 16662624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).