ethyl (3S)-3-[benzoyl(benzyl)amino]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

C29H30N2O4 — CID 54006276

IUPACethyl (3S)-3-[benzoyl(benzyl)amino]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@]1(N(Cc2ccccc2)C(=O)c2ccccc2)CC(=O)N([C@H](C)c2ccccc2)C1
InChIInChI=1S/C29H30N2O4/c1-3-35-28(34)29(19-26(32)30(21-29)22(2)24-15-9-5-10-16-24)31(20-23-13-7-4-8-14-23)27(33)25-17-11-6-12-18-25/h4-18,22H,3,19-21H2,1-2H3/t22-,29+/m1/s1
InChIKeyKPCCNOXSFFEIID-MNNSJKJDSA-N
MW470.57 g/mol
LogP4.62
Rot. Bonds8

About ethyl (3S)-3-[benzoyl(benzyl)amino]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

ethyl (3S)-3-[benzoyl(benzyl)amino]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 54006276) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is ethyl (3S)-3-[benzoyl(benzyl)amino]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[benzoyl(benzyl)amino]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID54006276
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Nameethyl (3S)-3-[benzoyl(benzyl)amino]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@]1(N(Cc2ccccc2)C(=O)c2ccccc2)CC(=O)N([C@H](C)c2ccccc2)C1
InChIInChI=1S/C29H30N2O4/c1-3-35-28(34)29(19-26(32)30(21-29)22(2)24-15-9-5-10-16-24)31(20-23-13-7-4-8-14-23)27(33)25-17-11-6-12-18-25/h4-18,22H,3,19-21H2,1-2H3/t22-,29+/m1/s1
InChIKeyKPCCNOXSFFEIID-MNNSJKJDSA-N
XLogP4.62
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[benzoyl(benzyl)amino]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[benzoyl(benzyl)amino]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 54006276) is ethyl (3S)-3-[benzoyl(benzyl)amino]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[benzoyl(benzyl)amino]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[benzoyl(benzyl)amino]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is CCOC(=O)[C@]1(N(Cc2ccccc2)C(=O)c2ccccc2)CC(=O)N([C@H](C)c2ccccc2)C1.
What is the InChIKey of ethyl (3S)-3-[benzoyl(benzyl)amino]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is KPCCNOXSFFEIID-MNNSJKJDSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-3-35-28(34)29(19-26(32)30(21-29)22(2)24-15-9-5-10-16-24)31(20-23-13-7-4-8-14-23)27(33)25-17-11-6-12-18-25/h4-18,22H,3,19-21H2,1-2H3/t22-,29+/m1/s1.
What are the key properties of ethyl (3S)-3-[benzoyl(benzyl)amino]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
ethyl (3S)-3-[benzoyl(benzyl)amino]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[benzoyl(benzyl)amino]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 54006276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).