(2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide

C23H31N5O3 — CID 90063252

IUPAC(2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide
SMILES[H]/N=C(\C(N)=O)c1ccccc1NCC(=O)N1C[C@H](C)C[C@H]1C(=O)NC1C=C(C)CCC1
InChIInChI=1S/C23H31N5O3/c1-14-6-5-7-16(10-14)27-23(31)19-11-15(2)13-28(19)20(29)12-26-18-9-4-3-8-17(18)21(24)22(25)30/h3-4,8-10,15-16,19,24,26H,5-7,11-13H2,1-2H3,(H2,25,30)(H,27,31)/b24-21-/t15-,16?,19+/m1/s1
InChIKeyBVZGZYOWQGYUNS-SZDWLQFNSA-N
MW425.53 g/mol
LogP1.80
Rot. Bonds7

About (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide (PubChem CID 90063252) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide
PubChem CID90063252
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name(2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide
SMILES[H]/N=C(\C(N)=O)c1ccccc1NCC(=O)N1C[C@H](C)C[C@H]1C(=O)NC1C=C(C)CCC1
InChIInChI=1S/C23H31N5O3/c1-14-6-5-7-16(10-14)27-23(31)19-11-15(2)13-28(19)20(29)12-26-18-9-4-3-8-17(18)21(24)22(25)30/h3-4,8-10,15-16,19,24,26H,5-7,11-13H2,1-2H3,(H2,25,30)(H,27,31)/b24-21-/t15-,16?,19+/m1/s1
InChIKeyBVZGZYOWQGYUNS-SZDWLQFNSA-N
XLogP1.80
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide (CID 90063252) is (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide is [H]/N=C(\C(N)=O)c1ccccc1NCC(=O)N1C[C@H](C)C[C@H]1C(=O)NC1C=C(C)CCC1.
What is the InChIKey of (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is BVZGZYOWQGYUNS-SZDWLQFNSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-14-6-5-7-16(10-14)27-23(31)19-11-15(2)13-28(19)20(29)12-26-18-9-4-3-8-17(18)21(24)22(25)30/h3-4,8-10,15-16,19,24,26H,5-7,11-13H2,1-2H3,(H2,25,30)(H,27,31)/b24-21-/t15-,16?,19+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 1.80, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 90063252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).