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

C34H37F3N6O6 — CID 16662626

IUPACN-[(1S)-5-(methoxycarbamoylamino)-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
SMILESCONC(=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/C32H36N6O4.C2HF3O2/c1-20-25(26-17-24(41-2)13-14-27(26)35-20)18-30(39)36-28(10-6-7-15-33-32(40)38-42-3)31-34-19-29(37-31)23-12-11-21-8-4-5-9-22(21)16-23;3-2(4,5)1(6)7/h4-5,8-9,11-14,16-17,19,28,35H,6-7,10,15,18H2,1-3H3,(H,34,37)(H,36,39)(H2,33,38,40);(H,6,7)/t28-;/m0./s1
InChIKeyBQNQHINUTHRXHA-JCOPYZAKSA-N
MW682.70 g/mol
LogP6.09
Rot. Bonds12

About N-[(1S)-5-(methoxycarbamoylamino)-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-(methoxycarbamoylamino)-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 16662626) has the molecular formula C34H37F3N6O6 and a molecular weight of 682.70 g/mol. Its IUPAC name is N-[(1S)-5-(methoxycarbamoylamino)-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-(methoxycarbamoylamino)-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 CID16662626
Molecular FormulaC34H37F3N6O6
Molecular Weight682.70 g/mol
Exact Mass682.27
IUPAC NameN-[(1S)-5-(methoxycarbamoylamino)-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
SMILESCONC(=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/C32H36N6O4.C2HF3O2/c1-20-25(26-17-24(41-2)13-14-27(26)35-20)18-30(39)36-28(10-6-7-15-33-32(40)38-42-3)31-34-19-29(37-31)23-12-11-21-8-4-5-9-22(21)16-23;3-2(4,5)1(6)7/h4-5,8-9,11-14,16-17,19,28,35H,6-7,10,15,18H2,1-3H3,(H,34,37)(H,36,39)(H2,33,38,40);(H,6,7)/t28-;/m0./s1
InChIKeyBQNQHINUTHRXHA-JCOPYZAKSA-N
XLogP6.09
TPSA170.46 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.70
LogP ≤ 56.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-(methoxycarbamoylamino)-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-(methoxycarbamoylamino)-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 16662626) is N-[(1S)-5-(methoxycarbamoylamino)-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-(methoxycarbamoylamino)-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-(methoxycarbamoylamino)-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 CONC(=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-(methoxycarbamoylamino)-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 BQNQHINUTHRXHA-JCOPYZAKSA-N. The full InChI is InChI=1S/C32H36N6O4.C2HF3O2/c1-20-25(26-17-24(41-2)13-14-27(26)35-20)18-30(39)36-28(10-6-7-15-33-32(40)38-42-3)31-34-19-29(37-31)23-12-11-21-8-4-5-9-22(21)16-23;3-2(4,5)1(6)7/h4-5,8-9,11-14,16-17,19,28,35H,6-7,10,15,18H2,1-3H3,(H,34,37)(H,36,39)(H2,33,38,40);(H,6,7)/t28-;/m0./s1.
What are the key properties of N-[(1S)-5-(methoxycarbamoylamino)-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-(methoxycarbamoylamino)-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 682.70 g/mol, XLogP of 6.09, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-5-(methoxycarbamoylamino)-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 16662626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).