ethyl (2S,4R)-4-[4-[[2-[[2-[4-[(4-aminophenyl)diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-2-carboxylate

C27H33N7O6 — CID 129065815

IUPACethyl (2S,4R)-4-[4-[[2-[[2-[4-[(4-aminophenyl)diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](CCCC(=O)NCC(=O)NCC(=O)Nc2ccc(/N=N/c3ccc(N)cc3)cc2)C(=O)N1
InChIInChI=1S/C27H33N7O6/c1-2-40-27(39)22-14-17(26(38)32-22)4-3-5-23(35)29-15-24(36)30-16-25(37)31-19-10-12-21(13-11-19)34-33-20-8-6-18(28)7-9-20/h6-13,17,22H,2-5,14-16,28H2,1H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)/b34-33+/t17-,22+/m1/s1
InChIKeyMZNONTNLZFJGRU-WFGBHNIXSA-N
MW551.60 g/mol
LogP2.09
Rot. Bonds13

About ethyl (2S,4R)-4-[4-[[2-[[2-[4-[(4-aminophenyl)diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-2-carboxylate

ethyl (2S,4R)-4-[4-[[2-[[2-[4-[(4-aminophenyl)diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 129065815) has the molecular formula C27H33N7O6 and a molecular weight of 551.60 g/mol. Its IUPAC name is ethyl (2S,4R)-4-[4-[[2-[[2-[4-[(4-aminophenyl)diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-4-[4-[[2-[[2-[4-[(4-aminophenyl)diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID129065815
Molecular FormulaC27H33N7O6
Molecular Weight551.60 g/mol
Exact Mass551.25
IUPAC Nameethyl (2S,4R)-4-[4-[[2-[[2-[4-[(4-aminophenyl)diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](CCCC(=O)NCC(=O)NCC(=O)Nc2ccc(/N=N/c3ccc(N)cc3)cc2)C(=O)N1
InChIInChI=1S/C27H33N7O6/c1-2-40-27(39)22-14-17(26(38)32-22)4-3-5-23(35)29-15-24(36)30-16-25(37)31-19-10-12-21(13-11-19)34-33-20-8-6-18(28)7-9-20/h6-13,17,22H,2-5,14-16,28H2,1H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)/b34-33+/t17-,22+/m1/s1
InChIKeyMZNONTNLZFJGRU-WFGBHNIXSA-N
XLogP2.09
TPSA193.44 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze ethyl (2S,4R)-4-[4-[[2-[[2-[4-[(4-aminophenyl)diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-2-carboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-ethyl (4R)-4-[4-[[2-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 89180544
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-[4-[[2-[4-[[4-[(2-aminoacetyl)amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 5287394
ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475275
ethyl (3S,6S)-6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 40557757
ethyl (3R,6R)-6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 40557721
ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8931570
ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281827
ethyl (3S,6R)-6-[2-(4-butoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475292
ethyl (3S,6R)-6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281831
ethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 158750029
N-(4-aminophenyl)-4-(2-cyclobutylethoxy)butanamide
CID 106200083
ethyl 4-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 57437564

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-4-[4-[[2-[[2-[4-[(4-aminophenyl)diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4R)-4-[4-[[2-[[2-[4-[(4-aminophenyl)diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-2-carboxylate (CID 129065815) is ethyl (2S,4R)-4-[4-[[2-[[2-[4-[(4-aminophenyl)diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-4-[4-[[2-[[2-[4-[(4-aminophenyl)diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4R)-4-[4-[[2-[[2-[4-[(4-aminophenyl)diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H](CCCC(=O)NCC(=O)NCC(=O)Nc2ccc(/N=N/c3ccc(N)cc3)cc2)C(=O)N1.
What is the InChIKey of ethyl (2S,4R)-4-[4-[[2-[[2-[4-[(4-aminophenyl)diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is MZNONTNLZFJGRU-WFGBHNIXSA-N. The full InChI is InChI=1S/C27H33N7O6/c1-2-40-27(39)22-14-17(26(38)32-22)4-3-5-23(35)29-15-24(36)30-16-25(37)31-19-10-12-21(13-11-19)34-33-20-8-6-18(28)7-9-20/h6-13,17,22H,2-5,14-16,28H2,1H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)/b34-33+/t17-,22+/m1/s1.
What are the key properties of ethyl (2S,4R)-4-[4-[[2-[[2-[4-[(4-aminophenyl)diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-2-carboxylate?
ethyl (2S,4R)-4-[4-[[2-[[2-[4-[(4-aminophenyl)diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 551.60 g/mol, XLogP of 2.09, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-4-[4-[[2-[[2-[4-[(4-aminophenyl)diazenyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 129065815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).