(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-(trifluoromethylsulfonyl)heptanamide

C33H34F3N5O5S — CID 44574069

IUPAC(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-(trifluoromethylsulfonyl)heptanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NS(=O)(=O)C(F)(F)F)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C33H34F3N5O5S/c1-20-25(26-17-24(46-2)14-15-27(26)38-20)18-31(43)39-28(10-4-3-5-11-30(42)41-47(44,45)33(34,35)36)32-37-19-29(40-32)23-13-12-21-8-6-7-9-22(21)16-23/h6-9,12-17,19,28,38H,3-5,10-11,18H2,1-2H3,(H,37,40)(H,39,43)(H,41,42)/t28-/m0/s1
InChIKeyJTOANAIBIIQMCT-NDEPHWFRSA-N
MW669.73 g/mol
LogP6.34
Rot. Bonds13

About (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-(trifluoromethylsulfonyl)heptanamide

(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-(trifluoromethylsulfonyl)heptanamide (PubChem CID 44574069) has the molecular formula C33H34F3N5O5S and a molecular weight of 669.73 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)-N-(trifluoromethylsulfonyl)heptanamide.

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)-N-(trifluoromethylsulfonyl)heptanamide
PubChem CID44574069
Molecular FormulaC33H34F3N5O5S
Molecular Weight669.73 g/mol
Exact Mass669.22
IUPAC Name(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-(trifluoromethylsulfonyl)heptanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NS(=O)(=O)C(F)(F)F)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C33H34F3N5O5S/c1-20-25(26-17-24(46-2)14-15-27(26)38-20)18-31(43)39-28(10-4-3-5-11-30(42)41-47(44,45)33(34,35)36)32-37-19-29(40-32)23-13-12-21-8-6-7-9-22(21)16-23/h6-9,12-17,19,28,38H,3-5,10-11,18H2,1-2H3,(H,37,40)(H,39,43)(H,41,42)/t28-/m0/s1
InChIKeyJTOANAIBIIQMCT-NDEPHWFRSA-N
XLogP6.34
TPSA146.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.73
LogP ≤ 56.34
H-Bond Donors ≤ 54
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'}

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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)-N-(trifluoromethylsulfonyl)heptanamide?
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)-N-(trifluoromethylsulfonyl)heptanamide (CID 44574069) is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-(trifluoromethylsulfonyl)heptanamide.
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)-N-(trifluoromethylsulfonyl)heptanamide?
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)-N-(trifluoromethylsulfonyl)heptanamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)NS(=O)(=O)C(F)(F)F)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.
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)-N-(trifluoromethylsulfonyl)heptanamide?
The InChIKey is JTOANAIBIIQMCT-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H34F3N5O5S/c1-20-25(26-17-24(46-2)14-15-27(26)38-20)18-31(43)39-28(10-4-3-5-11-30(42)41-47(44,45)33(34,35)36)32-37-19-29(40-32)23-13-12-21-8-6-7-9-22(21)16-23/h6-9,12-17,19,28,38H,3-5,10-11,18H2,1-2H3,(H,37,40)(H,39,43)(H,41,42)/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)-N-(trifluoromethylsulfonyl)heptanamide?
(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-(trifluoromethylsulfonyl)heptanamide has a molecular weight of 669.73 g/mol, XLogP of 6.34, 13 rotatable bonds, 4 hydrogen bond donors, and 6 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)-N-(trifluoromethylsulfonyl)heptanamide is sourced from PubChem (CID 44574069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).