methyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-8-fluoro-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C43H50F2N4O8 — CID 71518393

IUPACmethyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-8-fluoro-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(OC)nc2)cc1)[C@@H](O)C[C@@H](Cc1ccccc1F)C(=O)N[C@H]1c2cc(C)cc(F)c2OC[C@H]1O)C(C)(C)C
InChIInChI=1S/C43H50F2N4O8/c1-24-17-30-37(35(51)23-57-38(30)32(45)18-24)48-40(52)29(20-27-9-7-8-10-31(27)44)21-34(50)33(47-41(53)39(43(2,3)4)49-42(54)56-6)19-25-11-13-26(14-12-25)28-15-16-36(55-5)46-22-28/h7-18,22,29,33-35,37,39,50-51H,19-21,23H2,1-6H3,(H,47,53)(H,48,52)(H,49,54)/t29-,33+,34+,35-,37+,39-/m1/s1
InChIKeyZCYKLJOEGPPSGZ-XNTUYUSTSA-N
MW788.89 g/mol
LogP5.36
Rot. Bonds14

About methyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-8-fluoro-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-8-fluoro-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 71518393) has the molecular formula C43H50F2N4O8 and a molecular weight of 788.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-8-fluoro-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-8-fluoro-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID71518393
Molecular FormulaC43H50F2N4O8
Molecular Weight788.89 g/mol
Exact Mass788.36
IUPAC Namemethyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-8-fluoro-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(OC)nc2)cc1)[C@@H](O)C[C@@H](Cc1ccccc1F)C(=O)N[C@H]1c2cc(C)cc(F)c2OC[C@H]1O)C(C)(C)C
InChIInChI=1S/C43H50F2N4O8/c1-24-17-30-37(35(51)23-57-38(30)32(45)18-24)48-40(52)29(20-27-9-7-8-10-31(27)44)21-34(50)33(47-41(53)39(43(2,3)4)49-42(54)56-6)19-25-11-13-26(14-12-25)28-15-16-36(55-5)46-22-28/h7-18,22,29,33-35,37,39,50-51H,19-21,23H2,1-6H3,(H,47,53)(H,48,52)(H,49,54)/t29-,33+,34+,35-,37+,39-/m1/s1
InChIKeyZCYKLJOEGPPSGZ-XNTUYUSTSA-N
XLogP5.36
TPSA168.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.89
LogP ≤ 55.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-8-fluoro-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-8-fluoro-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-8-fluoro-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 71518393) is methyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-8-fluoro-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-8-fluoro-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-8-fluoro-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(OC)nc2)cc1)[C@@H](O)C[C@@H](Cc1ccccc1F)C(=O)N[C@H]1c2cc(C)cc(F)c2OC[C@H]1O)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-8-fluoro-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZCYKLJOEGPPSGZ-XNTUYUSTSA-N. The full InChI is InChI=1S/C43H50F2N4O8/c1-24-17-30-37(35(51)23-57-38(30)32(45)18-24)48-40(52)29(20-27-9-7-8-10-31(27)44)21-34(50)33(47-41(53)39(43(2,3)4)49-42(54)56-6)19-25-11-13-26(14-12-25)28-15-16-36(55-5)46-22-28/h7-18,22,29,33-35,37,39,50-51H,19-21,23H2,1-6H3,(H,47,53)(H,48,52)(H,49,54)/t29-,33+,34+,35-,37+,39-/m1/s1.
What are the key properties of methyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-8-fluoro-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-8-fluoro-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 788.89 g/mol, XLogP of 5.36, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-8-fluoro-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71518393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).