methyl N-[(2S)-1-[[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C41H53F3N4O8 — CID 71518717

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

methyl N-[(2S)-1-[[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 71518717) has the molecular formula C41H53F3N4O8 and a molecular weight of 786.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71518717
• Molecular Formula: C41H53F3N4O8
• Molecular Weight: 786.89 g/mol
• Exact Mass: 786.38
• IUPAC Name: methyl N-[(2S)-1-[[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(OC)nc2)cc1)[C@@H](O)C[C@@H](Cc1cccc(OC(F)(F)F)c1)C(=O)N[C@H]1[C@H](C)CCC[C@H]1O)C(C)(C)C
• InChI: InChI=1S/C41H53F3N4O8/c1-24-9-7-12-32(49)35(24)47-37(51)29(19-26-10-8-11-30(20-26)56-41(42,43)44)22-33(50)31(46-38(52)36(40(2,3)4)48-39(53)55-6)21-25-13-15-27(16-14-25)28-17-18-34(54-5)45-23-28/h8,10-11,13-18,20,23-24,29,31-33,35-36,49-50H,7,9,12,19,21-22H2,1-6H3,(H,46,52)(H,47,51)(H,48,53)/t24-,29-,31+,32-,33+,35+,36-/m1/s1
• InChIKey: PAXBIJKTMILMCR-PMVVOZMRSA-N
• XLogP: 5.73
• TPSA: 168.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.89
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 71518717) is methyl N-[(2S)-1-[[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-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](Cc1cccc(OC(F)(F)F)c1)C(=O)N[C@H]1[C@H](C)CCC[C@H]1O)C(C)(C)C.

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

The InChIKey is PAXBIJKTMILMCR-PMVVOZMRSA-N. The full InChI is InChI=1S/C41H53F3N4O8/c1-24-9-7-12-32(49)35(24)47-37(51)29(19-26-10-8-11-30(20-26)56-41(42,43)44)22-33(50)31(46-38(52)36(40(2,3)4)48-39(53)55-6)21-25-13-15-27(16-14-25)28-17-18-34(54-5)45-23-28/h8,10-11,13-18,20,23-24,29,31-33,35-36,49-50H,7,9,12,19,21-22H2,1-6H3,(H,46,52)(H,47,51)(H,48,53)/t24-,29-,31+,32-,33+,35+,36-/m1/s1.

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

methyl N-[(2S)-1-[[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 786.89 g/mol, XLogP of 5.73, 15 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)-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxo-5-[[3-(trifluoromethoxy)phenyl]methyl]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71518717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).