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

C37H48FN5O5 — CID 130409833

IUPAC3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESN[C@H](CCF)C1CCC(C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)OCCCN4CCOCC4)cc3c2)CC1
InChIInChI=1S/C37H48FN5O5/c38-15-13-31(39)26-7-9-27(10-8-26)36(45)43-17-14-30(25-5-2-1-3-6-25)34(43)35(44)40-29-11-12-32-28(23-29)24-33(41-32)37(46)48-20-4-16-42-18-21-47-22-19-42/h1-3,5-6,11-12,23-24,26-27,30-31,34,41H,4,7-10,13-22,39H2,(H,40,44)/t26?,27?,30-,31-,34+/m1/s1
InChIKeyZLGIUGDDMPBQQA-ZQGAMKHHSA-N
MW661.82 g/mol
LogP4.86
Rot. Bonds12

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

3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 130409833) has the molecular formula C37H48FN5O5 and a molecular weight of 661.82 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID130409833
Molecular FormulaC37H48FN5O5
Molecular Weight661.82 g/mol
Exact Mass661.36
IUPAC Name3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESN[C@H](CCF)C1CCC(C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)OCCCN4CCOCC4)cc3c2)CC1
InChIInChI=1S/C37H48FN5O5/c38-15-13-31(39)26-7-9-27(10-8-26)36(45)43-17-14-30(25-5-2-1-3-6-25)34(43)35(44)40-29-11-12-32-28(23-29)24-33(41-32)37(46)48-20-4-16-42-18-21-47-22-19-42/h1-3,5-6,11-12,23-24,26-27,30-31,34,41H,4,7-10,13-22,39H2,(H,40,44)/t26?,27?,30-,31-,34+/m1/s1
InChIKeyZLGIUGDDMPBQQA-ZQGAMKHHSA-N
XLogP4.86
TPSA129.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.82
LogP ≤ 54.86
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-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of 3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 130409833) is 3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]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-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for 3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is N[C@H](CCF)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-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is ZLGIUGDDMPBQQA-ZQGAMKHHSA-N. The full InChI is InChI=1S/C37H48FN5O5/c38-15-13-31(39)26-7-9-27(10-8-26)36(45)43-17-14-30(25-5-2-1-3-6-25)34(43)35(44)40-29-11-12-32-28(23-29)24-33(41-32)37(46)48-20-4-16-42-18-21-47-22-19-42/h1-3,5-6,11-12,23-24,26-27,30-31,34,41H,4,7-10,13-22,39H2,(H,40,44)/t26?,27?,30-,31-,34+/m1/s1.
What are the key properties of 3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 661.82 g/mol, XLogP of 4.86, 12 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-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 130409833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).