methyl N-[(3S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate

C44H50F4N4O9 — CID 163437914

About methyl N-[(3S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate

methyl N-[(3S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate (PubChem CID 163437914) has the molecular formula C44H50F4N4O9 and a molecular weight of 854.89 g/mol. Its IUPAC name is methyl N-[(3S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate
• PubChem CID: 163437914
• Molecular Formula: C44H50F4N4O9
• Molecular Weight: 854.89 g/mol
• Exact Mass: 854.35
• IUPAC Name: methyl N-[(3S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)CN[C@@H](Cc1ccc(-c2ccc(OC)nc2)cc1)[C@@H](O)C[C@@H](Cc1cccc(OC(F)(F)F)c1)C(=O)N[C@H]1c2cc(F)ccc2OC[C@H]1O)C(C)(C)C
• InChI: InChI=1S/C44H50F4N4O9/c1-43(2,3)40(52-42(57)59-5)35(54)23-49-33(19-25-9-11-27(12-10-25)28-13-16-38(58-4)50-22-28)34(53)20-29(17-26-7-6-8-31(18-26)61-44(46,47)48)41(56)51-39-32-21-30(45)14-15-37(32)60-24-36(39)55/h6-16,18,21-22,29,33-34,36,39-40,49,53,55H,17,19-20,23-24H2,1-5H3,(H,51,56)(H,52,57)/t29-,33+,34+,36-,39+,40-/m1/s1
• InChIKey: AWBPEZSBCZJSPQ-LXAIPFQWSA-N
• XLogP: 5.86
• TPSA: 177.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.89
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate?

The IUPAC name of methyl N-[(3S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate (CID 163437914) is methyl N-[(3S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate.

What is the SMILES notation for methyl N-[(3S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate?

The canonical SMILES for methyl N-[(3S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate is COC(=O)N[C@H](C(=O)CN[C@@H](Cc1ccc(-c2ccc(OC)nc2)cc1)[C@@H](O)C[C@@H](Cc1cccc(OC(F)(F)F)c1)C(=O)N[C@H]1c2cc(F)ccc2OC[C@H]1O)C(C)(C)C.

What is the InChIKey of methyl N-[(3S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate?

The InChIKey is AWBPEZSBCZJSPQ-LXAIPFQWSA-N. The full InChI is InChI=1S/C44H50F4N4O9/c1-43(2,3)40(52-42(57)59-5)35(54)23-49-33(19-25-9-11-27(12-10-25)28-13-16-38(58-4)50-22-28)34(53)20-29(17-26-7-6-8-31(18-26)61-44(46,47)48)41(56)51-39-32-21-30(45)14-15-37(32)60-24-36(39)55/h6-16,18,21-22,29,33-34,36,39-40,49,53,55H,17,19-20,23-24H2,1-5H3,(H,51,56)(H,52,57)/t29-,33+,34+,36-,39+,40-/m1/s1.

What are the key properties of methyl N-[(3S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate?

methyl N-[(3S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate has a molecular weight of 854.89 g/mol, XLogP of 5.86, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S)-1-[[(2S,3S,5R)-6-[[(3S,4S)-6-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-4,4-dimethyl-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 163437914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).