(2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-3-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide

C33H40N4O4 — CID 173240800

IUPAC(2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-3-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide
SMILESCCN(CC)CCNC(=O)[C@@H]1C(=NOCc2ccc(OC)cc2)CCN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H40N4O4/c1-4-36(5-2)23-21-34-32(38)31-29(35-41-24-25-16-18-28(40-3)19-17-25)20-22-37(31)33(39)30(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-19,30-31H,4-5,20-24H2,1-3H3,(H,34,38)/t31-/m0/s1
InChIKeyJHVYTNYXCKWCDR-HKBQPEDESA-N
MW556.71 g/mol
LogP4.46
Rot. Bonds13

About (2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-3-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide

(2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-3-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide (PubChem CID 173240800) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is (2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-3-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-3-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide
PubChem CID173240800
Molecular FormulaC33H40N4O4
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC Name(2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-3-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide
SMILESCCN(CC)CCNC(=O)[C@@H]1C(=NOCc2ccc(OC)cc2)CCN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H40N4O4/c1-4-36(5-2)23-21-34-32(38)31-29(35-41-24-25-16-18-28(40-3)19-17-25)20-22-37(31)33(39)30(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-19,30-31H,4-5,20-24H2,1-3H3,(H,34,38)/t31-/m0/s1
InChIKeyJHVYTNYXCKWCDR-HKBQPEDESA-N
XLogP4.46
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-3-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-3-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide (CID 173240800) is (2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-3-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-3-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-3-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide is CCN(CC)CCNC(=O)[C@@H]1C(=NOCc2ccc(OC)cc2)CCN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-3-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide?
The InChIKey is JHVYTNYXCKWCDR-HKBQPEDESA-N. The full InChI is InChI=1S/C33H40N4O4/c1-4-36(5-2)23-21-34-32(38)31-29(35-41-24-25-16-18-28(40-3)19-17-25)20-22-37(31)33(39)30(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-19,30-31H,4-5,20-24H2,1-3H3,(H,34,38)/t31-/m0/s1.
What are the key properties of (2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-3-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide?
(2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-3-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide has a molecular weight of 556.71 g/mol, XLogP of 4.46, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(diethylamino)ethyl]-1-(2,2-diphenylacetyl)-3-[(4-methoxyphenyl)methoxyimino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 173240800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).