(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-[(E)-3-phenoxyprop-1-enyl]pyrrolidin-1-yl]butan-2-yl]propanamide

C27H35N3O4 — CID 11719654

IUPAC(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-[(E)-3-phenoxyprop-1-enyl]pyrrolidin-1-yl]butan-2-yl]propanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1/C=C/COc1ccccc1
InChIInChI=1S/C27H35N3O4/c1-19(2)25(29-26(31)20(3)28)27(32)30-18-24(34-23-14-8-5-9-15-23)17-21(30)11-10-16-33-22-12-6-4-7-13-22/h4-15,19-21,24-25H,16-18,28H2,1-3H3,(H,29,31)/b11-10+/t20-,21+,24-,25-/m0/s1
InChIKeyDLBOBFKQNVXETA-KYBQIIIHSA-N
MW465.59 g/mol
LogP3.16
Rot. Bonds10

About (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-[(E)-3-phenoxyprop-1-enyl]pyrrolidin-1-yl]butan-2-yl]propanamide

(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-[(E)-3-phenoxyprop-1-enyl]pyrrolidin-1-yl]butan-2-yl]propanamide (PubChem CID 11719654) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-[(E)-3-phenoxyprop-1-enyl]pyrrolidin-1-yl]butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-[(E)-3-phenoxyprop-1-enyl]pyrrolidin-1-yl]butan-2-yl]propanamide
PubChem CID11719654
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-[(E)-3-phenoxyprop-1-enyl]pyrrolidin-1-yl]butan-2-yl]propanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1/C=C/COc1ccccc1
InChIInChI=1S/C27H35N3O4/c1-19(2)25(29-26(31)20(3)28)27(32)30-18-24(34-23-14-8-5-9-15-23)17-21(30)11-10-16-33-22-12-6-4-7-13-22/h4-15,19-21,24-25H,16-18,28H2,1-3H3,(H,29,31)/b11-10+/t20-,21+,24-,25-/m0/s1
InChIKeyDLBOBFKQNVXETA-KYBQIIIHSA-N
XLogP3.16
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.16
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)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-[(E)-3-phenoxyprop-1-enyl]pyrrolidin-1-yl]butan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-[(E)-3-phenoxyprop-1-enyl]pyrrolidin-1-yl]butan-2-yl]propanamide (CID 11719654) is (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-[(E)-3-phenoxyprop-1-enyl]pyrrolidin-1-yl]butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-[(E)-3-phenoxyprop-1-enyl]pyrrolidin-1-yl]butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-[(E)-3-phenoxyprop-1-enyl]pyrrolidin-1-yl]butan-2-yl]propanamide is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1/C=C/COc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-[(E)-3-phenoxyprop-1-enyl]pyrrolidin-1-yl]butan-2-yl]propanamide?
The InChIKey is DLBOBFKQNVXETA-KYBQIIIHSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-19(2)25(29-26(31)20(3)28)27(32)30-18-24(34-23-14-8-5-9-15-23)17-21(30)11-10-16-33-22-12-6-4-7-13-22/h4-15,19-21,24-25H,16-18,28H2,1-3H3,(H,29,31)/b11-10+/t20-,21+,24-,25-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-[(E)-3-phenoxyprop-1-enyl]pyrrolidin-1-yl]butan-2-yl]propanamide?
(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-[(E)-3-phenoxyprop-1-enyl]pyrrolidin-1-yl]butan-2-yl]propanamide has a molecular weight of 465.59 g/mol, XLogP of 3.16, 10 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)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-[(E)-3-phenoxyprop-1-enyl]pyrrolidin-1-yl]butan-2-yl]propanamide is sourced from PubChem (CID 11719654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).