(2R,4S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-4-methyl-5-oxopyrrolidine-2-carboxamide

C23H25N3O4 — CID 66644846

IUPAC(2R,4S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-4-methyl-5-oxopyrrolidine-2-carboxamide
SMILESC[C@H]1C[C@H](C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C23H25N3O4/c1-15-12-19(26(23(15)30)14-17-10-6-3-7-11-17)22(29)25-18(20(27)21(24)28)13-16-8-4-2-5-9-16/h2-11,15,18-19H,12-14H2,1H3,(H2,24,28)(H,25,29)/t15-,18?,19+/m0/s1
InChIKeyMVMMNBHADKDZKV-JMRRQPBMSA-N
MW407.47 g/mol
LogP1.21
Rot. Bonds8

About (2R,4S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-4-methyl-5-oxopyrrolidine-2-carboxamide

(2R,4S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-4-methyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 66644846) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (2R,4S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-4-methyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-4-methyl-5-oxopyrrolidine-2-carboxamide
PubChem CID66644846
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(2R,4S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-4-methyl-5-oxopyrrolidine-2-carboxamide
SMILESC[C@H]1C[C@H](C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C23H25N3O4/c1-15-12-19(26(23(15)30)14-17-10-6-3-7-11-17)22(29)25-18(20(27)21(24)28)13-16-8-4-2-5-9-16/h2-11,15,18-19H,12-14H2,1H3,(H2,24,28)(H,25,29)/t15-,18?,19+/m0/s1
InChIKeyMVMMNBHADKDZKV-JMRRQPBMSA-N
XLogP1.21
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-4-methyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-4-methyl-5-oxopyrrolidine-2-carboxamide (CID 66644846) is (2R,4S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-4-methyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-4-methyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-4-methyl-5-oxopyrrolidine-2-carboxamide is C[C@H]1C[C@H](C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of (2R,4S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-4-methyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is MVMMNBHADKDZKV-JMRRQPBMSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15-12-19(26(23(15)30)14-17-10-6-3-7-11-17)22(29)25-18(20(27)21(24)28)13-16-8-4-2-5-9-16/h2-11,15,18-19H,12-14H2,1H3,(H2,24,28)(H,25,29)/t15-,18?,19+/m0/s1.
What are the key properties of (2R,4S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-4-methyl-5-oxopyrrolidine-2-carboxamide?
(2R,4S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-4-methyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-benzyl-4-methyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 66644846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).