[(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-2-oxo-4-phenylheptyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate

C34H41F2N3O4 — CID 147127540

IUPAC[(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-2-oxo-4-phenylheptyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
SMILESCCC[C@@H](c1ccccc1)[C@H](N)C(=O)Cc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1
InChIInChI=1S/C34H41F2N3O4/c1-2-7-30(24-8-4-3-5-9-24)33(37)32(40)18-25-10-6-11-31(36)29(25)17-16-28-20-38-27(21-42-28)22-43-34(41)39-19-23-12-14-26(35)15-13-23/h3-6,8-15,27-28,30,33,38H,2,7,16-22,37H2,1H3,(H,39,41)/t27-,28+,30-,33-/m0/s1
InChIKeyBPONKEFLLKMPFW-UYYOKLPTSA-N
MW593.72 g/mol
LogP5.20
Rot. Bonds14

About [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-2-oxo-4-phenylheptyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate

[(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-2-oxo-4-phenylheptyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 147127540) has the molecular formula C34H41F2N3O4 and a molecular weight of 593.72 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-2-oxo-4-phenylheptyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-2-oxo-4-phenylheptyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
PubChem CID147127540
Molecular FormulaC34H41F2N3O4
Molecular Weight593.72 g/mol
Exact Mass593.31
IUPAC Name[(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-2-oxo-4-phenylheptyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
SMILESCCC[C@@H](c1ccccc1)[C@H](N)C(=O)Cc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1
InChIInChI=1S/C34H41F2N3O4/c1-2-7-30(24-8-4-3-5-9-24)33(37)32(40)18-25-10-6-11-31(36)29(25)17-16-28-20-38-27(21-42-28)22-43-34(41)39-19-23-12-14-26(35)15-13-23/h3-6,8-15,27-28,30,33,38H,2,7,16-22,37H2,1H3,(H,39,41)/t27-,28+,30-,33-/m0/s1
InChIKeyBPONKEFLLKMPFW-UYYOKLPTSA-N
XLogP5.20
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-2-oxo-4-phenylheptyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-2-oxo-4-phenylheptyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate (CID 147127540) is [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-2-oxo-4-phenylheptyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-2-oxo-4-phenylheptyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-2-oxo-4-phenylheptyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate is CCC[C@@H](c1ccccc1)[C@H](N)C(=O)Cc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1.
What is the InChIKey of [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-2-oxo-4-phenylheptyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is BPONKEFLLKMPFW-UYYOKLPTSA-N. The full InChI is InChI=1S/C34H41F2N3O4/c1-2-7-30(24-8-4-3-5-9-24)33(37)32(40)18-25-10-6-11-31(36)29(25)17-16-28-20-38-27(21-42-28)22-43-34(41)39-19-23-12-14-26(35)15-13-23/h3-6,8-15,27-28,30,33,38H,2,7,16-22,37H2,1H3,(H,39,41)/t27-,28+,30-,33-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-2-oxo-4-phenylheptyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
[(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-2-oxo-4-phenylheptyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 593.72 g/mol, XLogP of 5.20, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[2-[(3S,4S)-3-amino-2-oxo-4-phenylheptyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 147127540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).