(2S,4R)-1-[(2S)-2-benzamido-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide

C28H35N3O5 — CID 506774

IUPAC(2S,4R)-1-[(2S)-2-benzamido-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
SMILESCC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C28H35N3O5/c1-4-22(17-32)29-27(34)24-15-23(36-18-20-11-7-5-8-12-20)16-31(24)28(35)25(19(2)3)30-26(33)21-13-9-6-10-14-21/h5-14,17,19,22-25H,4,15-16,18H2,1-3H3,(H,29,34)(H,30,33)/t22-,23+,24-,25-/m0/s1
InChIKeyAXLVKGIGVUHTMG-NDBXHCKUSA-N
MW493.60 g/mol
LogP2.72
Rot. Bonds11

About (2S,4R)-1-[(2S)-2-benzamido-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-benzamido-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 506774) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-benzamido-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-benzamido-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
PubChem CID506774
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Name(2S,4R)-1-[(2S)-2-benzamido-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
SMILESCC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C28H35N3O5/c1-4-22(17-32)29-27(34)24-15-23(36-18-20-11-7-5-8-12-20)16-31(24)28(35)25(19(2)3)30-26(33)21-13-9-6-10-14-21/h5-14,17,19,22-25H,4,15-16,18H2,1-3H3,(H,29,34)(H,30,33)/t22-,23+,24-,25-/m0/s1
InChIKeyAXLVKGIGVUHTMG-NDBXHCKUSA-N
XLogP2.72
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-benzamido-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-benzamido-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide (CID 506774) is (2S,4R)-1-[(2S)-2-benzamido-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-benzamido-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-benzamido-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide is CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)c1ccccc1)C(C)C.
What is the InChIKey of (2S,4R)-1-[(2S)-2-benzamido-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide?
The InChIKey is AXLVKGIGVUHTMG-NDBXHCKUSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-4-22(17-32)29-27(34)24-15-23(36-18-20-11-7-5-8-12-20)16-31(24)28(35)25(19(2)3)30-26(33)21-13-9-6-10-14-21/h5-14,17,19,22-25H,4,15-16,18H2,1-3H3,(H,29,34)(H,30,33)/t22-,23+,24-,25-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-benzamido-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-benzamido-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 493.60 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-benzamido-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 506774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).