[(2R,4S,5S)-4-amino-5-[[3-ethoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-2-methyl-6-phenylhexylidene]-(4-fluorophenyl)azanium

C37H48FN4O5+ — CID 142843890

IUPAC[(2R,4S,5S)-4-amino-5-[[3-ethoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-2-methyl-6-phenylhexylidene]-(4-fluorophenyl)azanium
SMILESCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)/C(O)=[NH+]/c2ccc(F)cc2)cc(C(=O)N2CCC[C@@H]2COC(C)C)c1
InChIInChI=1S/C37H47FN4O5/c1-5-46-32-21-27(20-28(22-32)37(45)42-17-9-12-31(42)23-47-24(2)3)36(44)41-34(19-26-10-7-6-8-11-26)33(39)18-25(4)35(43)40-30-15-13-29(38)14-16-30/h6-8,10-11,13-16,20-22,24-25,31,33-34H,5,9,12,17-19,23,39H2,1-4H3,(H,40,43)(H,41,44)/p+1/t25-,31-,33+,34+/m1/s1
InChIKeyCCUYOZQKOIIWHO-SQDZMBMRSA-O
MW647.81 g/mol
LogP4.32
Rot. Bonds15

About [(2R,4S,5S)-4-amino-5-[[3-ethoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-2-methyl-6-phenylhexylidene]-(4-fluorophenyl)azanium

[(2R,4S,5S)-4-amino-5-[[3-ethoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-2-methyl-6-phenylhexylidene]-(4-fluorophenyl)azanium (PubChem CID 142843890) has the molecular formula C37H48FN4O5+ and a molecular weight of 647.81 g/mol. Its IUPAC name is [(2R,4S,5S)-4-amino-5-[[3-ethoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-2-methyl-6-phenylhexylidene]-(4-fluorophenyl)azanium.

Molecular Properties

Compound Name[(2R,4S,5S)-4-amino-5-[[3-ethoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-2-methyl-6-phenylhexylidene]-(4-fluorophenyl)azanium
PubChem CID142843890
Molecular FormulaC37H48FN4O5+
Molecular Weight647.81 g/mol
Exact Mass647.36
IUPAC Name[(2R,4S,5S)-4-amino-5-[[3-ethoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-2-methyl-6-phenylhexylidene]-(4-fluorophenyl)azanium
SMILESCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)/C(O)=[NH+]/c2ccc(F)cc2)cc(C(=O)N2CCC[C@@H]2COC(C)C)c1
InChIInChI=1S/C37H47FN4O5/c1-5-46-32-21-27(20-28(22-32)37(45)42-17-9-12-31(42)23-47-24(2)3)36(44)41-34(19-26-10-7-6-8-11-26)33(39)18-25(4)35(43)40-30-15-13-29(38)14-16-30/h6-8,10-11,13-16,20-22,24-25,31,33-34H,5,9,12,17-19,23,39H2,1-4H3,(H,40,43)(H,41,44)/p+1/t25-,31-,33+,34+/m1/s1
InChIKeyCCUYOZQKOIIWHO-SQDZMBMRSA-O
XLogP4.32
TPSA128.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.81
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzamide
CID 58737931
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-propan-2-yloxybenzamide
CID 58738131
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(2-methylpropyl)pyrrolidine-1-carbonyl]benzamide
CID 58737812
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxamide
CID 58737899
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-[(2S)-2-butylpyrrolidine-1-carbonyl]benzamide
CID 58737923
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide
CID 58738127
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-4-carboxamide
CID 58738099
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-2-(2-ethylpiperidine-1-carbonyl)pyridine-4-carboxamide
CID 58737881
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]thiophene-2-carboxamide
CID 58737979
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-2-carboxamide
CID 58738101
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(methylamino)-5-pentan-3-yloxybenzamide
CID 142843867
3-ethoxy-5-[(2R)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]benzoic acid
CID 58737848

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-4-amino-5-[[3-ethoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-2-methyl-6-phenylhexylidene]-(4-fluorophenyl)azanium?
The IUPAC name of [(2R,4S,5S)-4-amino-5-[[3-ethoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-2-methyl-6-phenylhexylidene]-(4-fluorophenyl)azanium (CID 142843890) is [(2R,4S,5S)-4-amino-5-[[3-ethoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-2-methyl-6-phenylhexylidene]-(4-fluorophenyl)azanium.
What is the SMILES notation for [(2R,4S,5S)-4-amino-5-[[3-ethoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-2-methyl-6-phenylhexylidene]-(4-fluorophenyl)azanium?
The canonical SMILES for [(2R,4S,5S)-4-amino-5-[[3-ethoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-2-methyl-6-phenylhexylidene]-(4-fluorophenyl)azanium is CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)/C(O)=[NH+]/c2ccc(F)cc2)cc(C(=O)N2CCC[C@@H]2COC(C)C)c1.
What is the InChIKey of [(2R,4S,5S)-4-amino-5-[[3-ethoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-2-methyl-6-phenylhexylidene]-(4-fluorophenyl)azanium?
The InChIKey is CCUYOZQKOIIWHO-SQDZMBMRSA-O. The full InChI is InChI=1S/C37H47FN4O5/c1-5-46-32-21-27(20-28(22-32)37(45)42-17-9-12-31(42)23-47-24(2)3)36(44)41-34(19-26-10-7-6-8-11-26)33(39)18-25(4)35(43)40-30-15-13-29(38)14-16-30/h6-8,10-11,13-16,20-22,24-25,31,33-34H,5,9,12,17-19,23,39H2,1-4H3,(H,40,43)(H,41,44)/p+1/t25-,31-,33+,34+/m1/s1.
What are the key properties of [(2R,4S,5S)-4-amino-5-[[3-ethoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-2-methyl-6-phenylhexylidene]-(4-fluorophenyl)azanium?
[(2R,4S,5S)-4-amino-5-[[3-ethoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-2-methyl-6-phenylhexylidene]-(4-fluorophenyl)azanium has a molecular weight of 647.81 g/mol, XLogP of 4.32, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-4-amino-5-[[3-ethoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzoyl]amino]-1-hydroxy-2-methyl-6-phenylhexylidene]-(4-fluorophenyl)azanium is sourced from PubChem (CID 142843890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).