methyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(2-hydroxy-6-methylcyclohexyl)amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C40H53FN4O7 — CID 75986831

IUPACmethyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(2-hydroxy-6-methylcyclohexyl)amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)NC(Cc1ccc(-c2ccc(OC)nc2)cc1)C(O)CC(Cc1ccccc1F)C(=O)NC1C(C)CCCC1O)C(C)(C)C
InChIInChI=1S/C40H53FN4O7/c1-24-10-9-13-32(46)35(24)44-37(48)29(21-27-11-7-8-12-30(27)41)22-33(47)31(43-38(49)36(40(2,3)4)45-39(50)52-6)20-25-14-16-26(17-15-25)28-18-19-34(51-5)42-23-28/h7-8,11-12,14-19,23-24,29,31-33,35-36,46-47H,9-10,13,20-22H2,1-6H3,(H,43,49)(H,44,48)(H,45,50)
InChIKeyBTIXYOBKELYDSF-UHFFFAOYSA-N
MW720.88 g/mol
LogP4.97
Rot. Bonds14

About methyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(2-hydroxy-6-methylcyclohexyl)amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(2-hydroxy-6-methylcyclohexyl)amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 75986831) has the molecular formula C40H53FN4O7 and a molecular weight of 720.88 g/mol. Its IUPAC name is methyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(2-hydroxy-6-methylcyclohexyl)amino]-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-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(2-hydroxy-6-methylcyclohexyl)amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID75986831
Molecular FormulaC40H53FN4O7
Molecular Weight720.88 g/mol
Exact Mass720.39
IUPAC Namemethyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(2-hydroxy-6-methylcyclohexyl)amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)NC(Cc1ccc(-c2ccc(OC)nc2)cc1)C(O)CC(Cc1ccccc1F)C(=O)NC1C(C)CCCC1O)C(C)(C)C
InChIInChI=1S/C40H53FN4O7/c1-24-10-9-13-32(46)35(24)44-37(48)29(21-27-11-7-8-12-30(27)41)22-33(47)31(43-38(49)36(40(2,3)4)45-39(50)52-6)20-25-14-16-26(17-15-25)28-18-19-34(51-5)42-23-28/h7-8,11-12,14-19,23-24,29,31-33,35-36,46-47H,9-10,13,20-22H2,1-6H3,(H,43,49)(H,44,48)(H,45,50)
InChIKeyBTIXYOBKELYDSF-UHFFFAOYSA-N
XLogP4.97
TPSA159.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.88
LogP ≤ 54.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(2-hydroxy-6-methylcyclohexyl)amino]-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-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(2-hydroxy-6-methylcyclohexyl)amino]-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-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(2-hydroxy-6-methylcyclohexyl)amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 75986831) is methyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(2-hydroxy-6-methylcyclohexyl)amino]-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-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(2-hydroxy-6-methylcyclohexyl)amino]-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-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(2-hydroxy-6-methylcyclohexyl)amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NC(Cc1ccc(-c2ccc(OC)nc2)cc1)C(O)CC(Cc1ccccc1F)C(=O)NC1C(C)CCCC1O)C(C)(C)C.
What is the InChIKey of methyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(2-hydroxy-6-methylcyclohexyl)amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BTIXYOBKELYDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53FN4O7/c1-24-10-9-13-32(46)35(24)44-37(48)29(21-27-11-7-8-12-30(27)41)22-33(47)31(43-38(49)36(40(2,3)4)45-39(50)52-6)20-25-14-16-26(17-15-25)28-18-19-34(51-5)42-23-28/h7-8,11-12,14-19,23-24,29,31-33,35-36,46-47H,9-10,13,20-22H2,1-6H3,(H,43,49)(H,44,48)(H,45,50).
What are the key properties of methyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(2-hydroxy-6-methylcyclohexyl)amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(2-hydroxy-6-methylcyclohexyl)amino]-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 720.88 g/mol, XLogP of 4.97, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(2-hydroxy-6-methylcyclohexyl)amino]-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 75986831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).