4-N-[(1R,5S,6R)-2-[3-[(R)-methoxy-[6-(methylcarbamoyl)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-2-pyridinyl]methyl]phenyl]-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(S)-methoxy(phenyl)methyl]-2-N-methylpyridine-2,4-dicarboxamide

C42H44N6O8 — CID 131997367

IUPAC4-N-[(1R,5S,6R)-2-[3-[(R)-methoxy-[6-(methylcarbamoyl)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-2-pyridinyl]methyl]phenyl]-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(S)-methoxy(phenyl)methyl]-2-N-methylpyridine-2,4-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc([C@H](OC)c2cccc(C3OC[C@@H]4[C@@H](NC(=O)c5cc(C(=O)NC)nc([C@@H](OC)c6ccccc6)c5)[C@H]34)c2)n1
InChIInChI=1S/C42H44N6O8/c1-43-41(51)31-17-25(14-29(45-31)36(53-3)21-9-6-5-7-10-21)40(50)48-35-28-20-56-38(33(28)35)23-12-8-11-22(13-23)37(54-4)30-15-24(16-32(46-30)42(52)44-2)39(49)47-34-26-18-55-19-27(26)34/h5-17,26-28,33-38H,18-20H2,1-4H3,(H,43,51)(H,44,52)(H,47,49)(H,48,50)/t26-,27+,28-,33+,34?,35+,36-,37+,38?/m0/s1
InChIKeyUZGQJMOISWSYSQ-RJFLMETHSA-N
MW760.85 g/mol
LogP3.16
Rot. Bonds13

About 4-N-[(1R,5S,6R)-2-[3-[(R)-methoxy-[6-(methylcarbamoyl)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-2-pyridinyl]methyl]phenyl]-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(S)-methoxy(phenyl)methyl]-2-N-methylpyridine-2,4-dicarboxamide

4-N-[(1R,5S,6R)-2-[3-[(R)-methoxy-[6-(methylcarbamoyl)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-2-pyridinyl]methyl]phenyl]-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(S)-methoxy(phenyl)methyl]-2-N-methylpyridine-2,4-dicarboxamide (PubChem CID 131997367) has the molecular formula C42H44N6O8 and a molecular weight of 760.85 g/mol. Its IUPAC name is 4-N-[(1R,5S,6R)-2-[3-[(R)-methoxy-[6-(methylcarbamoyl)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-2-pyridinyl]methyl]phenyl]-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(S)-methoxy(phenyl)methyl]-2-N-methylpyridine-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[(1R,5S,6R)-2-[3-[(R)-methoxy-[6-(methylcarbamoyl)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-2-pyridinyl]methyl]phenyl]-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(S)-methoxy(phenyl)methyl]-2-N-methylpyridine-2,4-dicarboxamide
PubChem CID131997367
Molecular FormulaC42H44N6O8
Molecular Weight760.85 g/mol
Exact Mass760.32
IUPAC Name4-N-[(1R,5S,6R)-2-[3-[(R)-methoxy-[6-(methylcarbamoyl)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-2-pyridinyl]methyl]phenyl]-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(S)-methoxy(phenyl)methyl]-2-N-methylpyridine-2,4-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc([C@H](OC)c2cccc(C3OC[C@@H]4[C@@H](NC(=O)c5cc(C(=O)NC)nc([C@@H](OC)c6ccccc6)c5)[C@H]34)c2)n1
InChIInChI=1S/C42H44N6O8/c1-43-41(51)31-17-25(14-29(45-31)36(53-3)21-9-6-5-7-10-21)40(50)48-35-28-20-56-38(33(28)35)23-12-8-11-22(13-23)37(54-4)30-15-24(16-32(46-30)42(52)44-2)39(49)47-34-26-18-55-19-27(26)34/h5-17,26-28,33-38H,18-20H2,1-4H3,(H,43,51)(H,44,52)(H,47,49)(H,48,50)/t26-,27+,28-,33+,34?,35+,36-,37+,38?/m0/s1
InChIKeyUZGQJMOISWSYSQ-RJFLMETHSA-N
XLogP3.16
TPSA179.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500760.85
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-N-[(1R,5S,6R)-2-[3-[(R)-methoxy-[6-(methylcarbamoyl)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-2-pyridinyl]methyl]phenyl]-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(S)-methoxy(phenyl)methyl]-2-N-methylpyridine-2,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R,5S,6R)-2-[3-[(R)-methoxy-[6-(methylcarbamoyl)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-2-pyridinyl]methyl]phenyl]-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(S)-methoxy(phenyl)methyl]-2-N-methylpyridine-2,4-dicarboxamide?
The IUPAC name of 4-N-[(1R,5S,6R)-2-[3-[(R)-methoxy-[6-(methylcarbamoyl)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-2-pyridinyl]methyl]phenyl]-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(S)-methoxy(phenyl)methyl]-2-N-methylpyridine-2,4-dicarboxamide (CID 131997367) is 4-N-[(1R,5S,6R)-2-[3-[(R)-methoxy-[6-(methylcarbamoyl)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-2-pyridinyl]methyl]phenyl]-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(S)-methoxy(phenyl)methyl]-2-N-methylpyridine-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[(1R,5S,6R)-2-[3-[(R)-methoxy-[6-(methylcarbamoyl)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-2-pyridinyl]methyl]phenyl]-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(S)-methoxy(phenyl)methyl]-2-N-methylpyridine-2,4-dicarboxamide?
The canonical SMILES for 4-N-[(1R,5S,6R)-2-[3-[(R)-methoxy-[6-(methylcarbamoyl)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-2-pyridinyl]methyl]phenyl]-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(S)-methoxy(phenyl)methyl]-2-N-methylpyridine-2,4-dicarboxamide is CNC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc([C@H](OC)c2cccc(C3OC[C@@H]4[C@@H](NC(=O)c5cc(C(=O)NC)nc([C@@H](OC)c6ccccc6)c5)[C@H]34)c2)n1.
What is the InChIKey of 4-N-[(1R,5S,6R)-2-[3-[(R)-methoxy-[6-(methylcarbamoyl)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-2-pyridinyl]methyl]phenyl]-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(S)-methoxy(phenyl)methyl]-2-N-methylpyridine-2,4-dicarboxamide?
The InChIKey is UZGQJMOISWSYSQ-RJFLMETHSA-N. The full InChI is InChI=1S/C42H44N6O8/c1-43-41(51)31-17-25(14-29(45-31)36(53-3)21-9-6-5-7-10-21)40(50)48-35-28-20-56-38(33(28)35)23-12-8-11-22(13-23)37(54-4)30-15-24(16-32(46-30)42(52)44-2)39(49)47-34-26-18-55-19-27(26)34/h5-17,26-28,33-38H,18-20H2,1-4H3,(H,43,51)(H,44,52)(H,47,49)(H,48,50)/t26-,27+,28-,33+,34?,35+,36-,37+,38?/m0/s1.
What are the key properties of 4-N-[(1R,5S,6R)-2-[3-[(R)-methoxy-[6-(methylcarbamoyl)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-2-pyridinyl]methyl]phenyl]-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(S)-methoxy(phenyl)methyl]-2-N-methylpyridine-2,4-dicarboxamide?
4-N-[(1R,5S,6R)-2-[3-[(R)-methoxy-[6-(methylcarbamoyl)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-2-pyridinyl]methyl]phenyl]-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(S)-methoxy(phenyl)methyl]-2-N-methylpyridine-2,4-dicarboxamide has a molecular weight of 760.85 g/mol, XLogP of 3.16, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R,5S,6R)-2-[3-[(R)-methoxy-[6-(methylcarbamoyl)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-2-pyridinyl]methyl]phenyl]-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[(S)-methoxy(phenyl)methyl]-2-N-methylpyridine-2,4-dicarboxamide is sourced from PubChem (CID 131997367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).