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

C33H41FN4O5 — CID 72949356

IUPAC[(2S)-2-methoxypropyl] 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCO[C@@H](C)COC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2[nH]1
InChIInChI=1S/C33H41FN4O5/c1-20(42-2)19-43-33(41)29-17-24-16-25(12-13-28(24)37-29)36-31(39)30-26(21-6-4-3-5-7-21)14-15-38(30)32(40)23-10-8-22(9-11-23)27(35)18-34/h3-7,12-13,16-17,20,22-23,26-27,30,37H,8-11,14-15,18-19,35H2,1-2H3,(H,36,39)/t20-,22?,23?,26+,27+,30-/m0/s1
InChIKeyYAOBBMINQAHWBR-YSVBOHMASA-N
MW592.71 g/mol
LogP4.79
Rot. Bonds10

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

[(2S)-2-methoxypropyl] 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 72949356) has the molecular formula C33H41FN4O5 and a molecular weight of 592.71 g/mol. Its IUPAC name is [(2S)-2-methoxypropyl] 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-2-methoxypropyl] 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID72949356
Molecular FormulaC33H41FN4O5
Molecular Weight592.71 g/mol
Exact Mass592.31
IUPAC Name[(2S)-2-methoxypropyl] 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCO[C@@H](C)COC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2[nH]1
InChIInChI=1S/C33H41FN4O5/c1-20(42-2)19-43-33(41)29-17-24-16-25(12-13-28(24)37-29)36-31(39)30-26(21-6-4-3-5-7-21)14-15-38(30)32(40)23-10-8-22(9-11-23)27(35)18-34/h3-7,12-13,16-17,20,22-23,26-27,30,37H,8-11,14-15,18-19,35H2,1-2H3,(H,36,39)/t20-,22?,23?,26+,27+,30-/m0/s1
InChIKeyYAOBBMINQAHWBR-YSVBOHMASA-N
XLogP4.79
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.71
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-methoxypropyl] 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 [(2S)-2-methoxypropyl] 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of [(2S)-2-methoxypropyl] 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 72949356) is [(2S)-2-methoxypropyl] 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 [(2S)-2-methoxypropyl] 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for [(2S)-2-methoxypropyl] 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is CO[C@@H](C)COC(=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 [(2S)-2-methoxypropyl] 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is YAOBBMINQAHWBR-YSVBOHMASA-N. The full InChI is InChI=1S/C33H41FN4O5/c1-20(42-2)19-43-33(41)29-17-24-16-25(12-13-28(24)37-29)36-31(39)30-26(21-6-4-3-5-7-21)14-15-38(30)32(40)23-10-8-22(9-11-23)27(35)18-34/h3-7,12-13,16-17,20,22-23,26-27,30,37H,8-11,14-15,18-19,35H2,1-2H3,(H,36,39)/t20-,22?,23?,26+,27+,30-/m0/s1.
What are the key properties of [(2S)-2-methoxypropyl] 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
[(2S)-2-methoxypropyl] 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 592.71 g/mol, XLogP of 4.79, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methoxypropyl] 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 72949356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).