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

C26H40N2O4 — CID 10003593

IUPAC(2R)-2-amino-2-cyclohexyl-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@H](N)C3CCCCC3)C[C@@]2(C)[C@@H](C)O)cc1OCC1CC1
InChIInChI=1S/C26H40N2O4/c1-17(29)26(2)16-28(25(30)24(27)19-7-5-4-6-8-19)14-21(26)20-11-12-22(31-3)23(13-20)32-15-18-9-10-18/h11-13,17-19,21,24,29H,4-10,14-16,27H2,1-3H3/t17-,21+,24-,26+/m1/s1
InChIKeyDUARVHVZWVXCRY-AFWRULJDSA-N
MW444.62 g/mol
LogP3.70
Rot. Bonds8

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

(2R)-2-amino-2-cyclohexyl-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone (PubChem CID 10003593) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is (2R)-2-amino-2-cyclohexyl-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name(2R)-2-amino-2-cyclohexyl-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone
PubChem CID10003593
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Name(2R)-2-amino-2-cyclohexyl-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CN(C(=O)[C@H](N)C3CCCCC3)C[C@@]2(C)[C@@H](C)O)cc1OCC1CC1
InChIInChI=1S/C26H40N2O4/c1-17(29)26(2)16-28(25(30)24(27)19-7-5-4-6-8-19)14-21(26)20-11-12-22(31-3)23(13-20)32-15-18-9-10-18/h11-13,17-19,21,24,29H,4-10,14-16,27H2,1-3H3/t17-,21+,24-,26+/m1/s1
InChIKeyDUARVHVZWVXCRY-AFWRULJDSA-N
XLogP3.70
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-cyclohexyl-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of (2R)-2-amino-2-cyclohexyl-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone (CID 10003593) is (2R)-2-amino-2-cyclohexyl-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for (2R)-2-amino-2-cyclohexyl-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for (2R)-2-amino-2-cyclohexyl-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone is COc1ccc([C@@H]2CN(C(=O)[C@H](N)C3CCCCC3)C[C@@]2(C)[C@@H](C)O)cc1OCC1CC1.
What is the InChIKey of (2R)-2-amino-2-cyclohexyl-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone?
The InChIKey is DUARVHVZWVXCRY-AFWRULJDSA-N. The full InChI is InChI=1S/C26H40N2O4/c1-17(29)26(2)16-28(25(30)24(27)19-7-5-4-6-8-19)14-21(26)20-11-12-22(31-3)23(13-20)32-15-18-9-10-18/h11-13,17-19,21,24,29H,4-10,14-16,27H2,1-3H3/t17-,21+,24-,26+/m1/s1.
What are the key properties of (2R)-2-amino-2-cyclohexyl-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone?
(2R)-2-amino-2-cyclohexyl-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone has a molecular weight of 444.62 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-cyclohexyl-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 10003593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).