(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide

C39H60N4O6 — CID 158064845

IUPAC(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](Cc1ncccn1)C(C)C
InChIInChI=1S/C39H60N4O6/c1-10-26(4)36(42(7)39(47)30(25(2)3)23-34-40-19-15-20-41-34)33(48-8)24-35(45)43-21-14-18-31(43)38(49-9)28(6)32(44)22-27(5)37(46)29-16-12-11-13-17-29/h11-13,15-17,19-20,25-28,30-31,33,36-38,46H,10,14,18,21-24H2,1-9H3/t26-,27-,28-,30-,31-,33+,36-,37+,38+/m0/s1
InChIKeyFLCFAAWYZBEKET-HLYPCFMTSA-N
MW680.93 g/mol
LogP5.54
Rot. Bonds19

About (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide (PubChem CID 158064845) has the molecular formula C39H60N4O6 and a molecular weight of 680.93 g/mol. Its IUPAC name is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide
PubChem CID158064845
Molecular FormulaC39H60N4O6
Molecular Weight680.93 g/mol
Exact Mass680.45
IUPAC Name(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](Cc1ncccn1)C(C)C
InChIInChI=1S/C39H60N4O6/c1-10-26(4)36(42(7)39(47)30(25(2)3)23-34-40-19-15-20-41-34)33(48-8)24-35(45)43-21-14-18-31(43)38(49-9)28(6)32(44)22-27(5)37(46)29-16-12-11-13-17-29/h11-13,15-17,19-20,25-28,30-31,33,36-38,46H,10,14,18,21-24H2,1-9H3/t26-,27-,28-,30-,31-,33+,36-,37+,38+/m0/s1
InChIKeyFLCFAAWYZBEKET-HLYPCFMTSA-N
XLogP5.54
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.93
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide?
The IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide (CID 158064845) is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide.
What is the SMILES notation for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide?
The canonical SMILES for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](Cc1ncccn1)C(C)C.
What is the InChIKey of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide?
The InChIKey is FLCFAAWYZBEKET-HLYPCFMTSA-N. The full InChI is InChI=1S/C39H60N4O6/c1-10-26(4)36(42(7)39(47)30(25(2)3)23-34-40-19-15-20-41-34)33(48-8)24-35(45)43-21-14-18-31(43)38(49-9)28(6)32(44)22-27(5)37(46)29-16-12-11-13-17-29/h11-13,15-17,19-20,25-28,30-31,33,36-38,46H,10,14,18,21-24H2,1-9H3/t26-,27-,28-,30-,31-,33+,36-,37+,38+/m0/s1.
What are the key properties of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide?
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide has a molecular weight of 680.93 g/mol, XLogP of 5.54, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-(pyrimidin-2-ylmethyl)butanamide is sourced from PubChem (CID 158064845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).