(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid

C34H36F3N5O5 — CID 11657528

IUPAC(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(N)=O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H35N5O3.C2HF3O2/c1-20-25(26-17-24(40-2)14-15-27(26)35-20)18-31(39)36-28(10-4-3-5-11-30(33)38)32-34-19-29(37-32)23-13-12-21-8-6-7-9-22(21)16-23;3-2(4,5)1(6)7/h6-9,12-17,19,28,35H,3-5,10-11,18H2,1-2H3,(H2,33,38)(H,34,37)(H,36,39);(H,6,7)/t28-;/m0./s1
InChIKeyCJCMSDVKMMQSDZ-JCOPYZAKSA-N
MW651.69 g/mol
LogP6.50
Rot. Bonds12

About (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid

(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid (PubChem CID 11657528) has the molecular formula C34H36F3N5O5 and a molecular weight of 651.69 g/mol. Its IUPAC name is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid
PubChem CID11657528
Molecular FormulaC34H36F3N5O5
Molecular Weight651.69 g/mol
Exact Mass651.27
IUPAC Name(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(N)=O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H35N5O3.C2HF3O2/c1-20-25(26-17-24(40-2)14-15-27(26)35-20)18-31(39)36-28(10-4-3-5-11-30(33)38)32-34-19-29(37-32)23-13-12-21-8-6-7-9-22(21)16-23;3-2(4,5)1(6)7/h6-9,12-17,19,28,35H,3-5,10-11,18H2,1-2H3,(H2,33,38)(H,34,37)(H,36,39);(H,6,7)/t28-;/m0./s1
InChIKeyCJCMSDVKMMQSDZ-JCOPYZAKSA-N
XLogP6.50
TPSA163.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.69
LogP ≤ 56.50
H-Bond Donors ≤ 55
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 (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid (CID 11657528) is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(N)=O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid?
The InChIKey is CJCMSDVKMMQSDZ-JCOPYZAKSA-N. The full InChI is InChI=1S/C32H35N5O3.C2HF3O2/c1-20-25(26-17-24(40-2)14-15-27(26)35-20)18-31(39)36-28(10-4-3-5-11-30(33)38)32-34-19-29(37-32)23-13-12-21-8-6-7-9-22(21)16-23;3-2(4,5)1(6)7/h6-9,12-17,19,28,35H,3-5,10-11,18H2,1-2H3,(H2,33,38)(H,34,37)(H,36,39);(H,6,7)/t28-;/m0./s1.
What are the key properties of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid?
(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid has a molecular weight of 651.69 g/mol, XLogP of 6.50, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11657528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).