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

C39H51FN4O7 — CID 71518555

IUPACmethyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-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]1CCCC[C@H]1O)C(C)(C)C
InChIInChI=1S/C39H51FN4O7/c1-39(2,3)35(44-38(49)51-5)37(48)43-31(20-24-14-16-25(17-15-24)27-18-19-34(50-4)41-23-27)33(46)22-28(21-26-10-6-7-11-29(26)40)36(47)42-30-12-8-9-13-32(30)45/h6-7,10-11,14-19,23,28,30-33,35,45-46H,8-9,12-13,20-22H2,1-5H3,(H,42,47)(H,43,48)(H,44,49)/t28-,30+,31+,32-,33+,35-/m1/s1
InChIKeyOQJQHFBREITKNH-VCNBFOFSSA-N
MW706.86 g/mol
LogP4.72
Rot. Bonds14

About methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-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)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 71518555) has the molecular formula C39H51FN4O7 and a molecular weight of 706.86 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxycyclohexyl]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-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID71518555
Molecular FormulaC39H51FN4O7
Molecular Weight706.86 g/mol
Exact Mass706.37
IUPAC Namemethyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-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]1CCCC[C@H]1O)C(C)(C)C
InChIInChI=1S/C39H51FN4O7/c1-39(2,3)35(44-38(49)51-5)37(48)43-31(20-24-14-16-25(17-15-24)27-18-19-34(50-4)41-23-27)33(46)22-28(21-26-10-6-7-11-29(26)40)36(47)42-30-12-8-9-13-32(30)45/h6-7,10-11,14-19,23,28,30-33,35,45-46H,8-9,12-13,20-22H2,1-5H3,(H,42,47)(H,43,48)(H,44,49)/t28-,30+,31+,32-,33+,35-/m1/s1
InChIKeyOQJQHFBREITKNH-VCNBFOFSSA-N
XLogP4.72
TPSA159.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.86
LogP ≤ 54.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxycyclohexyl]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-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxycyclohexyl]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-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 71518555) is methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxycyclohexyl]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-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxycyclohexyl]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-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-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]1CCCC[C@H]1O)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OQJQHFBREITKNH-VCNBFOFSSA-N. The full InChI is InChI=1S/C39H51FN4O7/c1-39(2,3)35(44-38(49)51-5)37(48)43-31(20-24-14-16-25(17-15-24)27-18-19-34(50-4)41-23-27)33(46)22-28(21-26-10-6-7-11-29(26)40)36(47)42-30-12-8-9-13-32(30)45/h6-7,10-11,14-19,23,28,30-33,35,45-46H,8-9,12-13,20-22H2,1-5H3,(H,42,47)(H,43,48)(H,44,49)/t28-,30+,31+,32-,33+,35-/m1/s1.
What are the key properties of methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxycyclohexyl]amino]-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)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxycyclohexyl]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 706.86 g/mol, XLogP of 4.72, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxycyclohexyl]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 71518555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).