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

C32H39FN4O5 — CID 72949357

IUPAC2-methoxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCOCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2[nH]1
InChIInChI=1S/C32H39FN4O5/c1-41-15-16-42-32(40)28-18-23-17-24(11-12-27(23)36-28)35-30(38)29-25(20-5-3-2-4-6-20)13-14-37(29)31(39)22-9-7-21(8-10-22)26(34)19-33/h2-6,11-12,17-18,21-22,25-26,29,36H,7-10,13-16,19,34H2,1H3,(H,35,38)/t21?,22?,25-,26-,29+/m1/s1
InChIKeyWLKCNDGTWIKNRX-WMORPOSISA-N
MW578.69 g/mol
LogP4.40
Rot. Bonds10

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

2-methoxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 72949357) has the molecular formula C32H39FN4O5 and a molecular weight of 578.69 g/mol. Its IUPAC name is 2-methoxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID72949357
Molecular FormulaC32H39FN4O5
Molecular Weight578.69 g/mol
Exact Mass578.29
IUPAC Name2-methoxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCOCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2[nH]1
InChIInChI=1S/C32H39FN4O5/c1-41-15-16-42-32(40)28-18-23-17-24(11-12-27(23)36-28)35-30(38)29-25(20-5-3-2-4-6-20)13-14-37(29)31(39)22-9-7-21(8-10-22)26(34)19-33/h2-6,11-12,17-18,21-22,25-26,29,36H,7-10,13-16,19,34H2,1H3,(H,35,38)/t21?,22?,25-,26-,29+/m1/s1
InChIKeyWLKCNDGTWIKNRX-WMORPOSISA-N
XLogP4.40
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.69
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 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 2-methoxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 72949357) is 2-methoxyethyl 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 2-methoxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is COCCOC(=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 2-methoxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is WLKCNDGTWIKNRX-WMORPOSISA-N. The full InChI is InChI=1S/C32H39FN4O5/c1-41-15-16-42-32(40)28-18-23-17-24(11-12-27(23)36-28)35-30(38)29-25(20-5-3-2-4-6-20)13-14-37(29)31(39)22-9-7-21(8-10-22)26(34)19-33/h2-6,11-12,17-18,21-22,25-26,29,36H,7-10,13-16,19,34H2,1H3,(H,35,38)/t21?,22?,25-,26-,29+/m1/s1.
What are the key properties of 2-methoxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
2-methoxyethyl 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 578.69 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 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 72949357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).