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

C24H38N2O4 — CID 59902364

IUPAC(2R)-2-amino-1-[(4S)-4-[3-(cyclopropylmethoxy)-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(OCC3CC3)c2)C(C)([C@@H](C)O)C1
InChIInChI=1S/C24H38N2O4/c1-5-6-7-20(25)23(28)26-13-19(24(3,15-26)16(2)27)18-10-11-21(29-4)22(12-18)30-14-17-8-9-17/h10-12,16-17,19-20,27H,5-9,13-15,25H2,1-4H3/t16-,19+,20-,24?/m1/s1
InChIKeyODOXBOLPRXWEQE-FOMGYYSCSA-N
MW418.58 g/mol
LogP3.31
Rot. Bonds10

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

(2R)-2-amino-1-[(4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one (PubChem CID 59902364) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is (2R)-2-amino-1-[(4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one
PubChem CID59902364
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name(2R)-2-amino-1-[(4S)-4-[3-(cyclopropylmethoxy)-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(OCC3CC3)c2)C(C)([C@@H](C)O)C1
InChIInChI=1S/C24H38N2O4/c1-5-6-7-20(25)23(28)26-13-19(24(3,15-26)16(2)27)18-10-11-21(29-4)22(12-18)30-14-17-8-9-17/h10-12,16-17,19-20,27H,5-9,13-15,25H2,1-4H3/t16-,19+,20-,24?/m1/s1
InChIKeyODOXBOLPRXWEQE-FOMGYYSCSA-N
XLogP3.31
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one?
The IUPAC name of (2R)-2-amino-1-[(4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one (CID 59902364) is (2R)-2-amino-1-[(4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[(4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(4S)-4-[3-(cyclopropylmethoxy)-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(OCC3CC3)c2)C(C)([C@@H](C)O)C1.
What is the InChIKey of (2R)-2-amino-1-[(4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one?
The InChIKey is ODOXBOLPRXWEQE-FOMGYYSCSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-5-6-7-20(25)23(28)26-13-19(24(3,15-26)16(2)27)18-10-11-21(29-4)22(12-18)30-14-17-8-9-17/h10-12,16-17,19-20,27H,5-9,13-15,25H2,1-4H3/t16-,19+,20-,24?/m1/s1.
What are the key properties of (2R)-2-amino-1-[(4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one?
(2R)-2-amino-1-[(4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one has a molecular weight of 418.58 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one is sourced from PubChem (CID 59902364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).