(1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one

C29H48N2O5 — CID 58195240

IUPAC(1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one
SMILESCC[C@H](C)[C@H](NC)[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
InChIInChI=1S/C29H48N2O5/c1-8-19(2)27(30-5)25(35-6)18-26(33)31-16-12-15-23(31)29(36-7)21(4)24(32)17-20(3)28(34)22-13-10-9-11-14-22/h9-11,13-14,19-21,23,25,27-30,34H,8,12,15-18H2,1-7H3/t19-,20-,21-,23-,25+,27-,28+,29+/m0/s1
InChIKeyUSXUNAFCUVHBPY-FXCRKWJXSA-N
MW504.71 g/mol
LogP4.00
Rot. Bonds15

About (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one

(1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one (PubChem CID 58195240) has the molecular formula C29H48N2O5 and a molecular weight of 504.71 g/mol. Its IUPAC name is (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one.

Molecular Properties

Compound Name(1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one
PubChem CID58195240
Molecular FormulaC29H48N2O5
Molecular Weight504.71 g/mol
Exact Mass504.36
IUPAC Name(1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one
SMILESCC[C@H](C)[C@H](NC)[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
InChIInChI=1S/C29H48N2O5/c1-8-19(2)27(30-5)25(35-6)18-26(33)31-16-12-15-23(31)29(36-7)21(4)24(32)17-20(3)28(34)22-13-10-9-11-14-22/h9-11,13-14,19-21,23,25,27-30,34H,8,12,15-18H2,1-7H3/t19-,20-,21-,23-,25+,27-,28+,29+/m0/s1
InChIKeyUSXUNAFCUVHBPY-FXCRKWJXSA-N
XLogP4.00
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.71
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one with MolForge

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Related Compounds

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CID 11542188
L-Valinamide, N,N-dimethyl-L-valyl-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hydro xy-1-methyl-
CID 11498622
N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tridecanamide
CID 10045162
N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]tetradecanamide
CID 11143662
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 102004294
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 122531662
N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]pentadecanamide
CID 10971504
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S,4R)-4-hydroxy-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 168276924
N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]dodecanamide
CID 11046702
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 53356088
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 122531613
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 122531680

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one?
The IUPAC name of (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one (CID 58195240) is (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one.
What is the SMILES notation for (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one?
The canonical SMILES for (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one is CC[C@H](C)[C@H](NC)[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.
What is the InChIKey of (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one?
The InChIKey is USXUNAFCUVHBPY-FXCRKWJXSA-N. The full InChI is InChI=1S/C29H48N2O5/c1-8-19(2)27(30-5)25(35-6)18-26(33)31-16-12-15-23(31)29(36-7)21(4)24(32)17-20(3)28(34)22-13-10-9-11-14-22/h9-11,13-14,19-21,23,25,27-30,34H,8,12,15-18H2,1-7H3/t19-,20-,21-,23-,25+,27-,28+,29+/m0/s1.
What are the key properties of (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one?
(1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one has a molecular weight of 504.71 g/mol, XLogP of 4.00, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one is sourced from PubChem (CID 58195240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).