(2R)-2-amino-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one

C25H40N2O4 — CID 10224778

IUPAC(2R)-2-amino-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one
SMILESCCCC[C@@H](N)C(=O)N1C[C@@H](c2ccc(OC)c(OC3CCCC3)c2)[C@](C)([C@@H](C)O)C1
InChIInChI=1S/C25H40N2O4/c1-5-6-11-21(26)24(29)27-15-20(25(3,16-27)17(2)28)18-12-13-22(30-4)23(14-18)31-19-9-7-8-10-19/h12-14,17,19-21,28H,5-11,15-16,26H2,1-4H3/t17-,20+,21-,25+/m1/s1
InChIKeyGYXSYRMPVDUCLH-XCAMGBOJSA-N
MW432.61 g/mol
LogP3.85
Rot. Bonds9

About (2R)-2-amino-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one

(2R)-2-amino-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one (PubChem CID 10224778) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is (2R)-2-amino-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one
PubChem CID10224778
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC Name(2R)-2-amino-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one
SMILESCCCC[C@@H](N)C(=O)N1C[C@@H](c2ccc(OC)c(OC3CCCC3)c2)[C@](C)([C@@H](C)O)C1
InChIInChI=1S/C25H40N2O4/c1-5-6-11-21(26)24(29)27-15-20(25(3,16-27)17(2)28)18-12-13-22(30-4)23(14-18)31-19-9-7-8-10-19/h12-14,17,19-21,28H,5-11,15-16,26H2,1-4H3/t17-,20+,21-,25+/m1/s1
InChIKeyGYXSYRMPVDUCLH-XCAMGBOJSA-N
XLogP3.85
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one with MolForge

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Related Compounds

(2R)-2-amino-1-[(4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one
CID 59902364
(2S)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one
CID 10319879
[1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 22246543
[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 59902365
[(2S)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 10274498
2-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 22246627
benzyl N-[1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 22246598
3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one
CID 22246448
benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22096400
(2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one
CID 10341979
3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid
CID 10178549
1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate
CID 22246461

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one?
The IUPAC name of (2R)-2-amino-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one (CID 10224778) is (2R)-2-amino-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one is CCCC[C@@H](N)C(=O)N1C[C@@H](c2ccc(OC)c(OC3CCCC3)c2)[C@](C)([C@@H](C)O)C1.
What is the InChIKey of (2R)-2-amino-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one?
The InChIKey is GYXSYRMPVDUCLH-XCAMGBOJSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-5-6-11-21(26)24(29)27-15-20(25(3,16-27)17(2)28)18-12-13-22(30-4)23(14-18)31-19-9-7-8-10-19/h12-14,17,19-21,28H,5-11,15-16,26H2,1-4H3/t17-,20+,21-,25+/m1/s1.
What are the key properties of (2R)-2-amino-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one?
(2R)-2-amino-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one has a molecular weight of 432.61 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one is sourced from PubChem (CID 10224778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).