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

C34H36F3N5O6 — CID 16662474

IUPACmethyl N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOC(=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/C32H35N5O4.C2HF3O2/c1-20-25(26-17-24(40-2)13-14-27(26)35-20)18-30(38)36-28(10-6-7-15-33-32(39)41-3)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,33,39)(H,34,37)(H,36,38);(H,6,7)/t28-;/m0./s1
InChIKeyGJXNJEQBDQISBN-JCOPYZAKSA-N
MW667.69 g/mol
LogP6.59
Rot. Bonds11

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

methyl N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 16662474) has the molecular formula C34H36F3N5O6 and a molecular weight of 667.69 g/mol. Its IUPAC name is methyl N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID16662474
Molecular FormulaC34H36F3N5O6
Molecular Weight667.69 g/mol
Exact Mass667.26
IUPAC Namemethyl N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCOC(=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/C32H35N5O4.C2HF3O2/c1-20-25(26-17-24(40-2)13-14-27(26)35-20)18-30(38)36-28(10-6-7-15-33-32(39)41-3)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,33,39)(H,34,37)(H,36,38);(H,6,7)/t28-;/m0./s1
InChIKeyGJXNJEQBDQISBN-JCOPYZAKSA-N
XLogP6.59
TPSA158.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.69
LogP ≤ 56.59
H-Bond Donors ≤ 55
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 methyl N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]carbamate;2,2,2-trifluoroacetic acid (CID 16662474) is methyl N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]carbamate;2,2,2-trifluoroacetic acid is COC(=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 methyl N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is GJXNJEQBDQISBN-JCOPYZAKSA-N. The full InChI is InChI=1S/C32H35N5O4.C2HF3O2/c1-20-25(26-17-24(40-2)13-14-27(26)35-20)18-30(38)36-28(10-6-7-15-33-32(39)41-3)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,33,39)(H,34,37)(H,36,38);(H,6,7)/t28-;/m0./s1.
What are the key properties of methyl N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]carbamate;2,2,2-trifluoroacetic acid?
methyl N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 667.69 g/mol, XLogP of 6.59, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-5-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16662474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).