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

C36H46FN5O5 — CID 72948262

IUPAC3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESN[C@H](CF)C1CCC(C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)OCCCN4CCOCC4)cc3c2)CC1
InChIInChI=1S/C36H46FN5O5/c37-23-30(38)25-7-9-26(10-8-25)35(44)42-15-13-29(24-5-2-1-3-6-24)33(42)34(43)39-28-11-12-31-27(21-28)22-32(40-31)36(45)47-18-4-14-41-16-19-46-20-17-41/h1-3,5-6,11-12,21-22,25-26,29-30,33,40H,4,7-10,13-20,23,38H2,(H,39,43)/t25?,26?,29-,30-,33+/m1/s1
InChIKeyFBJGGMFTWXIPCF-ZRVCMUBTSA-N
MW647.79 g/mol
LogP4.47
Rot. Bonds11

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

3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 72948262) has the molecular formula C36H46FN5O5 and a molecular weight of 647.79 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID72948262
Molecular FormulaC36H46FN5O5
Molecular Weight647.79 g/mol
Exact Mass647.35
IUPAC Name3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESN[C@H](CF)C1CCC(C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)OCCCN4CCOCC4)cc3c2)CC1
InChIInChI=1S/C36H46FN5O5/c37-23-30(38)25-7-9-26(10-8-25)35(44)42-15-13-29(24-5-2-1-3-6-24)33(42)34(43)39-28-11-12-31-27(21-28)22-32(40-31)36(45)47-18-4-14-41-16-19-46-20-17-41/h1-3,5-6,11-12,21-22,25-26,29-30,33,40H,4,7-10,13-20,23,38H2,(H,39,43)/t25?,26?,29-,30-,33+/m1/s1
InChIKeyFBJGGMFTWXIPCF-ZRVCMUBTSA-N
XLogP4.47
TPSA129.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.79
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of 3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 72948262) is 3-morpholin-4-ylpropyl 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 3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for 3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is N[C@H](CF)C1CCC(C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)OCCCN4CCOCC4)cc3c2)CC1.
What is the InChIKey of 3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is FBJGGMFTWXIPCF-ZRVCMUBTSA-N. The full InChI is InChI=1S/C36H46FN5O5/c37-23-30(38)25-7-9-26(10-8-25)35(44)42-15-13-29(24-5-2-1-3-6-24)33(42)34(43)39-28-11-12-31-27(21-28)22-32(40-31)36(45)47-18-4-14-41-16-19-46-20-17-41/h1-3,5-6,11-12,21-22,25-26,29-30,33,40H,4,7-10,13-20,23,38H2,(H,39,43)/t25?,26?,29-,30-,33+/m1/s1.
What are the key properties of 3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
3-morpholin-4-ylpropyl 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 647.79 g/mol, XLogP of 4.47, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl 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 72948262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).