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

C24H38N2O4 — CID 10341979

IUPAC(2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@H](N)CC(C)C)C[C@@]2(C)[C@@H](C)O)cc1OCC1CC1
InChIInChI=1S/C24H38N2O4/c1-15(2)10-20(25)23(28)26-12-19(24(4,14-26)16(3)27)18-8-9-21(29-5)22(11-18)30-13-17-6-7-17/h8-9,11,15-17,19-20,27H,6-7,10,12-14,25H2,1-5H3/t16-,19+,20-,24+/m1/s1
InChIKeyBNVGRXJTGLGSPG-QHCFZIRBSA-N
MW418.58 g/mol
LogP3.17
Rot. Bonds9

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

(2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one (PubChem CID 10341979) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is (2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one
PubChem CID10341979
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name(2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@H](N)CC(C)C)C[C@@]2(C)[C@@H](C)O)cc1OCC1CC1
InChIInChI=1S/C24H38N2O4/c1-15(2)10-20(25)23(28)26-12-19(24(4,14-26)16(3)27)18-8-9-21(29-5)22(11-18)30-13-17-6-7-17/h8-9,11,15-17,19-20,27H,6-7,10,12-14,25H2,1-5H3/t16-,19+,20-,24+/m1/s1
InChIKeyBNVGRXJTGLGSPG-QHCFZIRBSA-N
XLogP3.17
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one?
The IUPAC name of (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) is (2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one is COc1ccc([C@@H]2CN(C(=O)[C@H](N)CC(C)C)C[C@@]2(C)[C@@H](C)O)cc1OCC1CC1.
What is the InChIKey of (2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one?
The InChIKey is BNVGRXJTGLGSPG-QHCFZIRBSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-15(2)10-20(25)23(28)26-12-19(24(4,14-26)16(3)27)18-8-9-21(29-5)22(11-18)30-13-17-6-7-17/h8-9,11,15-17,19-20,27H,6-7,10,12-14,25H2,1-5H3/t16-,19+,20-,24+/m1/s1.
What are the key properties of (2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one?
(2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one has a molecular weight of 418.58 g/mol, XLogP of 3.17, 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-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 10341979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).