(Z)-5-(2-aminophenyl)-6-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-4,6-dioxohex-2-enoic acid;(Z)-but-2-enedioic acid

C29H33N3O8 — CID 10120098

IUPAC(Z)-5-(2-aminophenyl)-6-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-4,6-dioxohex-2-enoic acid;(Z)-but-2-enedioic acid
SMILESCN(C(=O)C(C(=O)/C=C\C(=O)O)c1ccccc1N)[C@H](CN1CCCC1)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H29N3O4.C4H4O4/c1-27(21(17-28-15-7-8-16-28)18-9-3-2-4-10-18)25(32)24(22(29)13-14-23(30)31)19-11-5-6-12-20(19)26;5-3(6)1-2-4(7)8/h2-6,9-14,21,24H,7-8,15-17,26H2,1H3,(H,30,31);1-2H,(H,5,6)(H,7,8)/b14-13-;2-1-/t21-,24?;/m1./s1
InChIKeyJWYXNTBOMQOSGH-CNBCUUDUSA-N
MW551.60 g/mol
LogP2.57
Rot. Bonds11

About (Z)-5-(2-aminophenyl)-6-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-4,6-dioxohex-2-enoic acid;(Z)-but-2-enedioic acid

(Z)-5-(2-aminophenyl)-6-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-4,6-dioxohex-2-enoic acid;(Z)-but-2-enedioic acid (PubChem CID 10120098) has the molecular formula C29H33N3O8 and a molecular weight of 551.60 g/mol. Its IUPAC name is (Z)-5-(2-aminophenyl)-6-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-4,6-dioxohex-2-enoic acid;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-5-(2-aminophenyl)-6-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-4,6-dioxohex-2-enoic acid;(Z)-but-2-enedioic acid
PubChem CID10120098
Molecular FormulaC29H33N3O8
Molecular Weight551.60 g/mol
Exact Mass551.23
IUPAC Name(Z)-5-(2-aminophenyl)-6-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-4,6-dioxohex-2-enoic acid;(Z)-but-2-enedioic acid
SMILESCN(C(=O)C(C(=O)/C=C\C(=O)O)c1ccccc1N)[C@H](CN1CCCC1)c1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H29N3O4.C4H4O4/c1-27(21(17-28-15-7-8-16-28)18-9-3-2-4-10-18)25(32)24(22(29)13-14-23(30)31)19-11-5-6-12-20(19)26;5-3(6)1-2-4(7)8/h2-6,9-14,21,24H,7-8,15-17,26H2,1H3,(H,30,31);1-2H,(H,5,6)(H,7,8)/b14-13-;2-1-/t21-,24?;/m1./s1
InChIKeyJWYXNTBOMQOSGH-CNBCUUDUSA-N
XLogP2.57
TPSA178.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]-N-methyl-2,2-diphenylacetamide
CID 121348094
N-methyl-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 3298213
2,2,2-trifluoro-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 11779548
N-methyl-2-phenyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 86268656
2-(4-aminophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;hydrochloride
CID 10452010
ethane;N-methyl-2-phenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 91275660
N-methyl-2-phenyl-N-[(1S)-1-phenyl-2-piperidin-1-ylethyl]acetamide
CID 86268866
4-[4,5-dichloro-2-[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino]-4-oxobut-2-enoic acid
CID 54191176
N-methyl-2-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 118927562
2-[2-amino-4-(trifluoromethyl)phenyl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;hydrochloride
CID 10343272
N-methyl-1-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)cyclobutane-1-carboxamide;hydrochloride
CID 77179130
2-anthracen-9-yl-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide;hydrochloride
CID 10161599

Frequently Asked Questions

What is the IUPAC name of (Z)-5-(2-aminophenyl)-6-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-4,6-dioxohex-2-enoic acid;(Z)-but-2-enedioic acid?
The IUPAC name of (Z)-5-(2-aminophenyl)-6-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-4,6-dioxohex-2-enoic acid;(Z)-but-2-enedioic acid (CID 10120098) is (Z)-5-(2-aminophenyl)-6-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-4,6-dioxohex-2-enoic acid;(Z)-but-2-enedioic acid.
What is the SMILES notation for (Z)-5-(2-aminophenyl)-6-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-4,6-dioxohex-2-enoic acid;(Z)-but-2-enedioic acid?
The canonical SMILES for (Z)-5-(2-aminophenyl)-6-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-4,6-dioxohex-2-enoic acid;(Z)-but-2-enedioic acid is CN(C(=O)C(C(=O)/C=C\C(=O)O)c1ccccc1N)[C@H](CN1CCCC1)c1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-5-(2-aminophenyl)-6-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-4,6-dioxohex-2-enoic acid;(Z)-but-2-enedioic acid?
The InChIKey is JWYXNTBOMQOSGH-CNBCUUDUSA-N. The full InChI is InChI=1S/C25H29N3O4.C4H4O4/c1-27(21(17-28-15-7-8-16-28)18-9-3-2-4-10-18)25(32)24(22(29)13-14-23(30)31)19-11-5-6-12-20(19)26;5-3(6)1-2-4(7)8/h2-6,9-14,21,24H,7-8,15-17,26H2,1H3,(H,30,31);1-2H,(H,5,6)(H,7,8)/b14-13-;2-1-/t21-,24?;/m1./s1.
What are the key properties of (Z)-5-(2-aminophenyl)-6-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-4,6-dioxohex-2-enoic acid;(Z)-but-2-enedioic acid?
(Z)-5-(2-aminophenyl)-6-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-4,6-dioxohex-2-enoic acid;(Z)-but-2-enedioic acid has a molecular weight of 551.60 g/mol, XLogP of 2.57, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(2-aminophenyl)-6-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-4,6-dioxohex-2-enoic acid;(Z)-but-2-enedioic acid is sourced from PubChem (CID 10120098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).