5-amino-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide

C38H39N5O6S — CID 25227499

IUPAC5-amino-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide
SMILESCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(C(CCCN)C(=O)NC(Cc3ccc(-c4ccccc4)cc3)C(N)=O)C2=O)cc(OC)c1O
InChIInChI=1S/C38H39N5O6S/c1-48-31-21-25(22-32(49-2)34(31)44)23-33-37(47)43(38(50-33)41-28-12-7-4-8-13-28)30(14-9-19-39)36(46)42-29(35(40)45)20-24-15-17-27(18-16-24)26-10-5-3-6-11-26/h3-8,10-13,15-18,21-23,29-30,44H,9,14,19-20,39H2,1-2H3,(H2,40,45)(H,42,46)/b33-23-,41-38-
InChIKeyFWOGTQMIZDGHQD-HYBYKVLVSA-N
MW693.83 g/mol
LogP5.00
Rot. Bonds14

About 5-amino-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide

5-amino-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide (PubChem CID 25227499) has the molecular formula C38H39N5O6S and a molecular weight of 693.83 g/mol. Its IUPAC name is 5-amino-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide.

Molecular Properties

Compound Name5-amino-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide
PubChem CID25227499
Molecular FormulaC38H39N5O6S
Molecular Weight693.83 g/mol
Exact Mass693.26
IUPAC Name5-amino-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide
SMILESCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(C(CCCN)C(=O)NC(Cc3ccc(-c4ccccc4)cc3)C(N)=O)C2=O)cc(OC)c1O
InChIInChI=1S/C38H39N5O6S/c1-48-31-21-25(22-32(49-2)34(31)44)23-33-37(47)43(38(50-33)41-28-12-7-4-8-13-28)30(14-9-19-39)36(46)42-29(35(40)45)20-24-15-17-27(18-16-24)26-10-5-3-6-11-26/h3-8,10-13,15-18,21-23,29-30,44H,9,14,19-20,39H2,1-2H3,(H2,40,45)(H,42,46)/b33-23-,41-38-
InChIKeyFWOGTQMIZDGHQD-HYBYKVLVSA-N
XLogP5.00
TPSA169.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.83
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

[5-[[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-[5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]-5-oxopentyl]-tert-butylcarbamic acid
CID 173117784
tert-butyl N-[(4S)-5-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-4-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]-5-oxopentyl]carbamate
CID 154501012
(2S)-2-[[(2S)-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanoyl]amino]-3-(4-hydroxyphenyl)propanamide
CID 25149409
(2S)-N-[1-amino-3-[(3S)-1-carbamimidoyl-2,3-dihydroindol-3-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide
CID 88866112
(2S)-N-[(1S)-4-(diaminomethylideneamino)-1-formamidobutyl]-2-[(5Z)-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]propanamide
CID 58148657
2-[4-(aminomethyl)phenyl]imino-5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 76659778
5-[[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 76659779
3-[[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846446
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 2720807
(5Z)-3-ethyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(3-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 27436446
(5Z)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 1238642
(5E)-3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484734

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide?
The IUPAC name of 5-amino-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide (CID 25227499) is 5-amino-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide.
What is the SMILES notation for 5-amino-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide?
The canonical SMILES for 5-amino-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide is COc1cc(/C=C2\S/C(=N\c3ccccc3)N(C(CCCN)C(=O)NC(Cc3ccc(-c4ccccc4)cc3)C(N)=O)C2=O)cc(OC)c1O.
What is the InChIKey of 5-amino-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide?
The InChIKey is FWOGTQMIZDGHQD-HYBYKVLVSA-N. The full InChI is InChI=1S/C38H39N5O6S/c1-48-31-21-25(22-32(49-2)34(31)44)23-33-37(47)43(38(50-33)41-28-12-7-4-8-13-28)30(14-9-19-39)36(46)42-29(35(40)45)20-24-15-17-27(18-16-24)26-10-5-3-6-11-26/h3-8,10-13,15-18,21-23,29-30,44H,9,14,19-20,39H2,1-2H3,(H2,40,45)(H,42,46)/b33-23-,41-38-.
What are the key properties of 5-amino-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide?
5-amino-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide has a molecular weight of 693.83 g/mol, XLogP of 5.00, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide is sourced from PubChem (CID 25227499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).