4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(3S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide

C30H38N4O4 — CID 145446651

IUPAC4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(3S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
SMILES[H]/N=C(C)/C=C(/Cc1ccc(C(=O)NCC(=O)N2C(c3ccccc3)[C@@H](C)CC2C(C)(C)O)cc1C)C(N)=O
InChIInChI=1S/C30H38N4O4/c1-18-13-23(12-11-22(18)16-24(28(32)36)15-20(3)31)29(37)33-17-26(35)34-25(30(4,5)38)14-19(2)27(34)21-9-7-6-8-10-21/h6-13,15,19,25,27,31,38H,14,16-17H2,1-5H3,(H2,32,36)(H,33,37)/b24-15-,31-20+/t19-,25?,27?/m0/s1
InChIKeyKGXNTBOBSIVCRM-IOQVMJRWSA-N
MW518.66 g/mol
LogP3.47
Rot. Bonds9

About 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(3S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide

4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(3S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide (PubChem CID 145446651) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(3S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(3S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
PubChem CID145446651
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC Name4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(3S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
SMILES[H]/N=C(C)/C=C(/Cc1ccc(C(=O)NCC(=O)N2C(c3ccccc3)[C@@H](C)CC2C(C)(C)O)cc1C)C(N)=O
InChIInChI=1S/C30H38N4O4/c1-18-13-23(12-11-22(18)16-24(28(32)36)15-20(3)31)29(37)33-17-26(35)34-25(30(4,5)38)14-19(2)27(34)21-9-7-6-8-10-21/h6-13,15,19,25,27,31,38H,14,16-17H2,1-5H3,(H2,32,36)(H,33,37)/b24-15-,31-20+/t19-,25?,27?/m0/s1
InChIKeyKGXNTBOBSIVCRM-IOQVMJRWSA-N
XLogP3.47
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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US10995084, Ex. No. 3C-1
CID 156906070
US10995084, Ex. No. 3A-1
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US10995084, Ex. No. 3A-2
CID 156906053
US10995084, Ex. No. 4A-1
CID 156906071

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(3S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(3S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide (CID 145446651) is 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(3S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(3S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(3S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide is [H]/N=C(C)/C=C(/Cc1ccc(C(=O)NCC(=O)N2C(c3ccccc3)[C@@H](C)CC2C(C)(C)O)cc1C)C(N)=O.
What is the InChIKey of 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(3S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
The InChIKey is KGXNTBOBSIVCRM-IOQVMJRWSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-18-13-23(12-11-22(18)16-24(28(32)36)15-20(3)31)29(37)33-17-26(35)34-25(30(4,5)38)14-19(2)27(34)21-9-7-6-8-10-21/h6-13,15,19,25,27,31,38H,14,16-17H2,1-5H3,(H2,32,36)(H,33,37)/b24-15-,31-20+/t19-,25?,27?/m0/s1.
What are the key properties of 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(3S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(3S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide has a molecular weight of 518.66 g/mol, XLogP of 3.47, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(3S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 145446651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).