(2S)-2-amino-N-[(2S)-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide

C29H39N3O4 — CID 54766748

IUPAC(2S)-2-amino-N-[(2S)-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
SMILESCCc1ccccc1OC/C=C/[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
InChIInChI=1S/C29H39N3O4/c1-5-22-12-9-10-16-26(22)35-17-11-13-23-18-25(36-24-14-7-6-8-15-24)19-32(23)29(34)27(20(2)3)31-28(33)21(4)30/h6-16,20-21,23,25,27H,5,17-19,30H2,1-4H3,(H,31,33)/b13-11+/t21-,23+,25-,27-/m0/s1
InChIKeyJWNWWUIARNDCDY-NYLWTDCXSA-N
MW493.65 g/mol
LogP3.72
Rot. Bonds11

About (2S)-2-amino-N-[(2S)-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide

(2S)-2-amino-N-[(2S)-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide (PubChem CID 54766748) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
PubChem CID54766748
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name(2S)-2-amino-N-[(2S)-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
SMILESCCc1ccccc1OC/C=C/[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
InChIInChI=1S/C29H39N3O4/c1-5-22-12-9-10-16-26(22)35-17-11-13-23-18-25(36-24-14-7-6-8-15-24)19-32(23)29(34)27(20(2)3)31-28(33)21(4)30/h6-16,20-21,23,25,27H,5,17-19,30H2,1-4H3,(H,31,33)/b13-11+/t21-,23+,25-,27-/m0/s1
InChIKeyJWNWWUIARNDCDY-NYLWTDCXSA-N
XLogP3.72
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide (CID 54766748) is (2S)-2-amino-N-[(2S)-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide is CCc1ccccc1OC/C=C/[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
The InChIKey is JWNWWUIARNDCDY-NYLWTDCXSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-5-22-12-9-10-16-26(22)35-17-11-13-23-18-25(36-24-14-7-6-8-15-24)19-32(23)29(34)27(20(2)3)31-28(33)21(4)30/h6-16,20-21,23,25,27H,5,17-19,30H2,1-4H3,(H,31,33)/b13-11+/t21-,23+,25-,27-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
(2S)-2-amino-N-[(2S)-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide has a molecular weight of 493.65 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[(2S,4S)-2-[(E)-3-(2-ethylphenoxy)prop-1-enyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 54766748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).