(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2,4-dimethyl-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one

C23H44N2O4 — CID 142049195

IUPAC(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2,4-dimethyl-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one
SMILESCCC(C)C(=O)[C@H](C)C(OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@@H](NC)[C@@H](C)CC
InChIInChI=1S/C23H44N2O4/c1-9-15(3)21(24-6)19(28-7)14-20(26)25-13-11-12-18(25)23(29-8)17(5)22(27)16(4)10-2/h15-19,21,23-24H,9-14H2,1-8H3/t15-,16?,17-,18-,19+,21-,23?/m0/s1
InChIKeyCFQCVRHKFZBIQJ-PGIPOQIPSA-N
MW412.62 g/mol
LogP3.28
Rot. Bonds13

About (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2,4-dimethyl-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one

(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2,4-dimethyl-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one (PubChem CID 142049195) has the molecular formula C23H44N2O4 and a molecular weight of 412.62 g/mol. Its IUPAC name is (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2,4-dimethyl-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one.

Molecular Properties

Compound Name(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2,4-dimethyl-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one
PubChem CID142049195
Molecular FormulaC23H44N2O4
Molecular Weight412.62 g/mol
Exact Mass412.33
IUPAC Name(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2,4-dimethyl-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one
SMILESCCC(C)C(=O)[C@H](C)C(OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@@H](NC)[C@@H](C)CC
InChIInChI=1S/C23H44N2O4/c1-9-15(3)21(24-6)19(28-7)14-20(26)25-13-11-12-18(25)23(29-8)17(5)22(27)16(4)10-2/h15-19,21,23-24H,9-14H2,1-8H3/t15-,16?,17-,18-,19+,21-,23?/m0/s1
InChIKeyCFQCVRHKFZBIQJ-PGIPOQIPSA-N
XLogP3.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2,4-dimethyl-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one with MolForge

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Related Compounds

3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one
CID 145135263
(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-4,5-dimethylheptan-1-one
CID 157129833
3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 144988697
(2S)-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,2,3-trimethylbutanamide
CID 146253583
methyl (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
CID 118585334
(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]amino]-N,3-dimethylbutanamide
CID 140608095
(2R,5R)-N-[(3R,4R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
CID 10055541
methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate
CID 134548829
3-[1-[4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 123664069
(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 118016269
benzyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-4,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 71004109
N-(2-hydroxyethyl)-3-[1-[4-[[2-[[3-hydroxy-2-(methylamino)butanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide
CID 170794576

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2,4-dimethyl-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one?
The IUPAC name of (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2,4-dimethyl-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one (CID 142049195) is (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2,4-dimethyl-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one.
What is the SMILES notation for (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2,4-dimethyl-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one?
The canonical SMILES for (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2,4-dimethyl-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one is CCC(C)C(=O)[C@H](C)C(OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@@H](NC)[C@@H](C)CC.
What is the InChIKey of (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2,4-dimethyl-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one?
The InChIKey is CFQCVRHKFZBIQJ-PGIPOQIPSA-N. The full InChI is InChI=1S/C23H44N2O4/c1-9-15(3)21(24-6)19(28-7)14-20(26)25-13-11-12-18(25)23(29-8)17(5)22(27)16(4)10-2/h15-19,21,23-24H,9-14H2,1-8H3/t15-,16?,17-,18-,19+,21-,23?/m0/s1.
What are the key properties of (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2,4-dimethyl-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one?
(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2,4-dimethyl-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one has a molecular weight of 412.62 g/mol, XLogP of 3.28, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(2R)-1-methoxy-2,4-dimethyl-3-oxohexyl]pyrrolidin-1-yl]-5-methyl-4-(methylamino)heptan-1-one is sourced from PubChem (CID 142049195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).