[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(isoquinolin-3-ylmethyl)carbamic acid

C38H37F3N6O4 — CID 122613738

IUPAC[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(isoquinolin-3-ylmethyl)carbamic acid
SMILESN[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@@H](CN(Cc2cc3ccccc3cn2)C(=O)O)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C38H37F3N6O4/c39-27-9-5-23(6-10-27)35(24-7-11-28(40)12-8-24)36(42)37(48)46-34-19-43-18-33(41)32(34)14-13-31-17-45-30(22-51-31)21-47(38(49)50)20-29-15-25-3-1-2-4-26(25)16-44-29/h1-12,15-16,18-19,30-31,35-36,45H,13-14,17,20-22,42H2,(H,46,48)(H,49,50)/t30-,31+,36-/m0/s1
InChIKeyNUFCQFNPVQOSET-DGBOZFPNSA-N
MW698.75 g/mol
LogP5.61
Rot. Bonds12

About [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(isoquinolin-3-ylmethyl)carbamic acid

[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(isoquinolin-3-ylmethyl)carbamic acid (PubChem CID 122613738) has the molecular formula C38H37F3N6O4 and a molecular weight of 698.75 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(isoquinolin-3-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(isoquinolin-3-ylmethyl)carbamic acid
PubChem CID122613738
Molecular FormulaC38H37F3N6O4
Molecular Weight698.75 g/mol
Exact Mass698.28
IUPAC Name[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(isoquinolin-3-ylmethyl)carbamic acid
SMILESN[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@@H](CN(Cc2cc3ccccc3cn2)C(=O)O)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C38H37F3N6O4/c39-27-9-5-23(6-10-27)35(24-7-11-28(40)12-8-24)36(42)37(48)46-34-19-43-18-33(41)32(34)14-13-31-17-45-30(22-51-31)21-47(38(49)50)20-29-15-25-3-1-2-4-26(25)16-44-29/h1-12,15-16,18-19,30-31,35-36,45H,13-14,17,20-22,42H2,(H,46,48)(H,49,50)/t30-,31+,36-/m0/s1
InChIKeyNUFCQFNPVQOSET-DGBOZFPNSA-N
XLogP5.61
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.75
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(isoquinolin-3-ylmethyl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(isoquinolin-3-ylmethyl)carbamic acid?
The IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(isoquinolin-3-ylmethyl)carbamic acid (CID 122613738) is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(isoquinolin-3-ylmethyl)carbamic acid.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(isoquinolin-3-ylmethyl)carbamic acid?
The canonical SMILES for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(isoquinolin-3-ylmethyl)carbamic acid is N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@@H](CN(Cc2cc3ccccc3cn2)C(=O)O)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(isoquinolin-3-ylmethyl)carbamic acid?
The InChIKey is NUFCQFNPVQOSET-DGBOZFPNSA-N. The full InChI is InChI=1S/C38H37F3N6O4/c39-27-9-5-23(6-10-27)35(24-7-11-28(40)12-8-24)36(42)37(48)46-34-19-43-18-33(41)32(34)14-13-31-17-45-30(22-51-31)21-47(38(49)50)20-29-15-25-3-1-2-4-26(25)16-44-29/h1-12,15-16,18-19,30-31,35-36,45H,13-14,17,20-22,42H2,(H,46,48)(H,49,50)/t30-,31+,36-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(isoquinolin-3-ylmethyl)carbamic acid?
[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(isoquinolin-3-ylmethyl)carbamic acid has a molecular weight of 698.75 g/mol, XLogP of 5.61, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(isoquinolin-3-ylmethyl)carbamic acid is sourced from PubChem (CID 122613738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).