4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide

C29H35FN4O3 — CID 138494355

IUPAC4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
SMILES[H]/N=C(C)/C=C(/Cc1ccc(C(=O)NCC(=O)N2[C@@H](C(C)C)CC[C@H]2c2cccc(F)c2)cc1C)C(N)=O
InChIInChI=1S/C29H35FN4O3/c1-17(2)25-10-11-26(21-6-5-7-24(30)15-21)34(25)27(35)16-33-29(37)22-9-8-20(18(3)12-22)14-23(28(32)36)13-19(4)31/h5-9,12-13,15,17,25-26,31H,10-11,14,16H2,1-4H3,(H2,32,36)(H,33,37)/b23-13-,31-19+/t25-,26+/m1/s1
InChIKeyJTNKFUCDBSKCEC-TXYZDXNISA-N
MW506.62 g/mol
LogP4.25
Rot. Bonds9

About 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide

4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide (PubChem CID 138494355) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
PubChem CID138494355
Molecular FormulaC29H35FN4O3
Molecular Weight506.62 g/mol
Exact Mass506.27
IUPAC Name4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
SMILES[H]/N=C(C)/C=C(/Cc1ccc(C(=O)NCC(=O)N2[C@@H](C(C)C)CC[C@H]2c2cccc(F)c2)cc1C)C(N)=O
InChIInChI=1S/C29H35FN4O3/c1-17(2)25-10-11-26(21-6-5-7-24(30)15-21)34(25)27(35)16-33-29(37)22-9-8-20(18(3)12-22)14-23(28(32)36)13-19(4)31/h5-9,12-13,15,17,25-26,31H,10-11,14,16H2,1-4H3,(H2,32,36)(H,33,37)/b23-13-,31-19+/t25-,26+/m1/s1
InChIKeyJTNKFUCDBSKCEC-TXYZDXNISA-N
XLogP4.25
TPSA116.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide (CID 138494355) is 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide is [H]/N=C(C)/C=C(/Cc1ccc(C(=O)NCC(=O)N2[C@@H](C(C)C)CC[C@H]2c2cccc(F)c2)cc1C)C(N)=O.
What is the InChIKey of 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
The InChIKey is JTNKFUCDBSKCEC-TXYZDXNISA-N. The full InChI is InChI=1S/C29H35FN4O3/c1-17(2)25-10-11-26(21-6-5-7-24(30)15-21)34(25)27(35)16-33-29(37)22-9-8-20(18(3)12-22)14-23(28(32)36)13-19(4)31/h5-9,12-13,15,17,25-26,31H,10-11,14,16H2,1-4H3,(H2,32,36)(H,33,37)/b23-13-,31-19+/t25-,26+/m1/s1.
What are the key properties of 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide has a molecular weight of 506.62 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 138494355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).