(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-(3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl]-2-methylpropanamide

C27H44N2O5 — CID 169324200

IUPAC(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-(3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl]-2-methylpropanamide
SMILESCCC(C)CC(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC
InChIInChI=1S/C27H44N2O5/c1-7-18(2)16-22(33-5)17-24(30)29-15-11-14-23(29)26(34-6)19(3)27(32)28-20(4)25(31)21-12-9-8-10-13-21/h8-10,12-13,18-20,22-23,25-26,31H,7,11,14-17H2,1-6H3,(H,28,32)/t18?,19-,20-,22?,23+,25-,26-/m1/s1
InChIKeySEXNGYJVHZHDIS-YPPSXORMSA-N
MW476.66 g/mol
LogP3.71
Rot. Bonds13

About (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-(3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl]-2-methylpropanamide

(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-(3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl]-2-methylpropanamide (PubChem CID 169324200) has the molecular formula C27H44N2O5 and a molecular weight of 476.66 g/mol. Its IUPAC name is (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-(3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-(3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl]-2-methylpropanamide
PubChem CID169324200
Molecular FormulaC27H44N2O5
Molecular Weight476.66 g/mol
Exact Mass476.33
IUPAC Name(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-(3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl]-2-methylpropanamide
SMILESCCC(C)CC(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC
InChIInChI=1S/C27H44N2O5/c1-7-18(2)16-22(33-5)17-24(30)29-15-11-14-23(29)26(34-6)19(3)27(32)28-20(4)25(31)21-12-9-8-10-13-21/h8-10,12-13,18-20,22-23,25-26,31H,7,11,14-17H2,1-6H3,(H,28,32)/t18?,19-,20-,22?,23+,25-,26-/m1/s1
InChIKeySEXNGYJVHZHDIS-YPPSXORMSA-N
XLogP3.71
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.66
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylbutanamide
CID 146481045
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 71111448
(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide
CID 89181466
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]propanamide
CID 168894688
N-[(3R,4S,5S)-1-[(2S)-2-[3-[[(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]-N,3-dimethylbutanamide
CID 156544716
N-[(3R,5S)-1-[(2S)-2-[(2R)-3-[[(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]-N,3-dimethylbutanamide
CID 174253820
N-[(5S)-1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 166805996
N-[(4S,5S)-1-[(2S)-2-[(2R)-3-[[(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]-N,3-dimethylbutanamide
CID 134408401
(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
3-[1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane
CID 144736683
(2S)-2-amino-N-[(3R,4S)-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]-N,3-dimethylbutanamide
CID 118687248
2-amino-N-[(3S,4R,5R)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 135219762

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-(3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl]-2-methylpropanamide?
The IUPAC name of (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-(3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl]-2-methylpropanamide (CID 169324200) is (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-(3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl]-2-methylpropanamide.
What is the SMILES notation for (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-(3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl]-2-methylpropanamide?
The canonical SMILES for (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-(3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl]-2-methylpropanamide is CCC(C)CC(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC.
What is the InChIKey of (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-(3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl]-2-methylpropanamide?
The InChIKey is SEXNGYJVHZHDIS-YPPSXORMSA-N. The full InChI is InChI=1S/C27H44N2O5/c1-7-18(2)16-22(33-5)17-24(30)29-15-11-14-23(29)26(34-6)19(3)27(32)28-20(4)25(31)21-12-9-8-10-13-21/h8-10,12-13,18-20,22-23,25-26,31H,7,11,14-17H2,1-6H3,(H,28,32)/t18?,19-,20-,22?,23+,25-,26-/m1/s1.
What are the key properties of (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-(3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl]-2-methylpropanamide?
(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-(3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl]-2-methylpropanamide has a molecular weight of 476.66 g/mol, XLogP of 3.71, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-3-[(2S)-1-(3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 169324200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).