4-methoxybutyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

C34H43FN4O5 — CID 72949535

IUPAC4-methoxybutyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCOCCCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2[nH]1
InChIInChI=1S/C34H43FN4O5/c1-43-17-5-6-18-44-34(42)30-20-25-19-26(13-14-29(25)38-30)37-32(40)31-27(22-7-3-2-4-8-22)15-16-39(31)33(41)24-11-9-23(10-12-24)28(36)21-35/h2-4,7-8,13-14,19-20,23-24,27-28,31,38H,5-6,9-12,15-18,21,36H2,1H3,(H,37,40)/t23?,24?,27-,28-,31+/m1/s1
InChIKeyAXNKNYAQSUOYPA-HYUJKQCTSA-N
MW606.74 g/mol
LogP5.18
Rot. Bonds12

About 4-methoxybutyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

4-methoxybutyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 72949535) has the molecular formula C34H43FN4O5 and a molecular weight of 606.74 g/mol. Its IUPAC name is 4-methoxybutyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name4-methoxybutyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID72949535
Molecular FormulaC34H43FN4O5
Molecular Weight606.74 g/mol
Exact Mass606.32
IUPAC Name4-methoxybutyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCOCCCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2[nH]1
InChIInChI=1S/C34H43FN4O5/c1-43-17-5-6-18-44-34(42)30-20-25-19-26(13-14-29(25)38-30)37-32(40)31-27(22-7-3-2-4-8-22)15-16-39(31)33(41)24-11-9-23(10-12-24)28(36)21-35/h2-4,7-8,13-14,19-20,23-24,27-28,31,38H,5-6,9-12,15-18,21,36H2,1H3,(H,37,40)/t23?,24?,27-,28-,31+/m1/s1
InChIKeyAXNKNYAQSUOYPA-HYUJKQCTSA-N
XLogP5.18
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.74
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-methoxybutyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methoxybutyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of 4-methoxybutyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 72949535) is 4-methoxybutyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for 4-methoxybutyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for 4-methoxybutyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is COCCCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2[nH]1.
What is the InChIKey of 4-methoxybutyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is AXNKNYAQSUOYPA-HYUJKQCTSA-N. The full InChI is InChI=1S/C34H43FN4O5/c1-43-17-5-6-18-44-34(42)30-20-25-19-26(13-14-29(25)38-30)37-32(40)31-27(22-7-3-2-4-8-22)15-16-39(31)33(41)24-11-9-23(10-12-24)28(36)21-35/h2-4,7-8,13-14,19-20,23-24,27-28,31,38H,5-6,9-12,15-18,21,36H2,1H3,(H,37,40)/t23?,24?,27-,28-,31+/m1/s1.
What are the key properties of 4-methoxybutyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
4-methoxybutyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 606.74 g/mol, XLogP of 5.18, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 72949535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).