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

C33H47FN4O5 — CID 72948259

IUPAC3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCOCCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2[nH]1
InChIInChI=1S/C33H47FN4O5/c1-42-16-5-17-43-33(41)29-19-24-18-25(12-13-28(24)37-29)36-31(39)30-26(21-6-3-2-4-7-21)14-15-38(30)32(40)23-10-8-22(9-11-23)27(35)20-34/h12-13,18-19,21-23,26-27,30,37H,2-11,14-17,20,35H2,1H3,(H,36,39)/t22?,23?,26-,27+,30-/m0/s1
InChIKeyMAWIFASYTNCPKL-OGDINWQPSA-N
MW598.76 g/mol
LogP5.20
Rot. Bonds11

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

3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 72948259) has the molecular formula C33H47FN4O5 and a molecular weight of 598.76 g/mol. Its IUPAC name is 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID72948259
Molecular FormulaC33H47FN4O5
Molecular Weight598.76 g/mol
Exact Mass598.35
IUPAC Name3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCOCCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2[nH]1
InChIInChI=1S/C33H47FN4O5/c1-42-16-5-17-43-33(41)29-19-24-18-25(12-13-28(24)37-29)36-31(39)30-26(21-6-3-2-4-7-21)14-15-38(30)32(40)23-10-8-22(9-11-23)27(35)20-34/h12-13,18-19,21-23,26-27,30,37H,2-11,14-17,20,35H2,1H3,(H,36,39)/t22?,23?,26-,27+,30-/m0/s1
InChIKeyMAWIFASYTNCPKL-OGDINWQPSA-N
XLogP5.20
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.76
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 72948259) is 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is COCCCOC(=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 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is MAWIFASYTNCPKL-OGDINWQPSA-N. The full InChI is InChI=1S/C33H47FN4O5/c1-42-16-5-17-43-33(41)29-19-24-18-25(12-13-28(24)37-29)36-31(39)30-26(21-6-3-2-4-7-21)14-15-38(30)32(40)23-10-8-22(9-11-23)27(35)20-34/h12-13,18-19,21-23,26-27,30,37H,2-11,14-17,20,35H2,1H3,(H,36,39)/t22?,23?,26-,27+,30-/m0/s1.
What are the key properties of 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 598.76 g/mol, XLogP of 5.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 72948259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).