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

C26H42N2O3 — CID 177180781

IUPAC3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2R)-1-phenylpropan-2-yl]propanamide
SMILESCC[C@H](C)C[C@@H](CC(=O)N1CCC[C@H]1CC(C)C(=O)N[C@H](C)Cc1ccccc1)OC
InChIInChI=1S/C26H42N2O3/c1-6-19(2)15-24(31-5)18-25(29)28-14-10-13-23(28)16-20(3)26(30)27-21(4)17-22-11-8-7-9-12-22/h7-9,11-12,19-21,23-24H,6,10,13-18H2,1-5H3,(H,27,30)/t19-,20?,21+,23-,24-/m0/s1
InChIKeyPXTCRDDDNTXFGZ-YGXRGKPQSA-N
MW430.63 g/mol
LogP4.59
Rot. Bonds12

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

3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2R)-1-phenylpropan-2-yl]propanamide (PubChem CID 177180781) has the molecular formula C26H42N2O3 and a molecular weight of 430.63 g/mol. Its IUPAC name is 3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2R)-1-phenylpropan-2-yl]propanamide.

Molecular Properties

Compound Name3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2R)-1-phenylpropan-2-yl]propanamide
PubChem CID177180781
Molecular FormulaC26H42N2O3
Molecular Weight430.63 g/mol
Exact Mass430.32
IUPAC Name3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2R)-1-phenylpropan-2-yl]propanamide
SMILESCC[C@H](C)C[C@@H](CC(=O)N1CCC[C@H]1CC(C)C(=O)N[C@H](C)Cc1ccccc1)OC
InChIInChI=1S/C26H42N2O3/c1-6-19(2)15-24(31-5)18-25(29)28-14-10-13-23(28)16-20(3)26(30)27-21(4)17-22-11-8-7-9-12-22/h7-9,11-12,19-21,23-24H,6,10,13-18H2,1-5H3,(H,27,30)/t19-,20?,21+,23-,24-/m0/s1
InChIKeyPXTCRDDDNTXFGZ-YGXRGKPQSA-N
XLogP4.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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,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
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]propanamide
CID 168894688
2-[[3-[1-[4-[formyl(methyl)amino]-5-methylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 146510131
(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
4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
CID 120588727
3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide
CID 155215709
4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 120588726
N-[2-[[3-methoxy-5-methyl-1-[(2S)-2-[2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 172566077
(2R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-3-[(2S)-1-[(4R,5S)-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]propanamide
CID 135219581
(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
1-(1-phenylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63010608

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2R)-1-phenylpropan-2-yl]propanamide?
The IUPAC name of 3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2R)-1-phenylpropan-2-yl]propanamide (CID 177180781) is 3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2R)-1-phenylpropan-2-yl]propanamide.
What is the SMILES notation for 3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2R)-1-phenylpropan-2-yl]propanamide?
The canonical SMILES for 3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2R)-1-phenylpropan-2-yl]propanamide is CC[C@H](C)C[C@@H](CC(=O)N1CCC[C@H]1CC(C)C(=O)N[C@H](C)Cc1ccccc1)OC.
What is the InChIKey of 3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2R)-1-phenylpropan-2-yl]propanamide?
The InChIKey is PXTCRDDDNTXFGZ-YGXRGKPQSA-N. The full InChI is InChI=1S/C26H42N2O3/c1-6-19(2)15-24(31-5)18-25(29)28-14-10-13-23(28)16-20(3)26(30)27-21(4)17-22-11-8-7-9-12-22/h7-9,11-12,19-21,23-24H,6,10,13-18H2,1-5H3,(H,27,30)/t19-,20?,21+,23-,24-/m0/s1.
What are the key properties of 3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2R)-1-phenylpropan-2-yl]propanamide?
3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2R)-1-phenylpropan-2-yl]propanamide has a molecular weight of 430.63 g/mol, XLogP of 4.59, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2R)-1-phenylpropan-2-yl]propanamide is sourced from PubChem (CID 177180781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).