[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

C43H47N5O8S — CID 173117784

IUPAC[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
SMILESCOc1cc(C=C2S/C(=N\c3ccccc3)N(C(CCCN(C(=O)O)C(C)(C)C)C(=O)NC(Cc3ccc(-c4ccccc4)cc3)C(N)=O)C2=O)cc(OC)c1O
InChIInChI=1S/C43H47N5O8S/c1-43(2,3)47(42(53)54)22-12-17-33(39(51)46-32(38(44)50)23-27-18-20-30(21-19-27)29-13-8-6-9-14-29)48-40(52)36(57-41(48)45-31-15-10-7-11-16-31)26-28-24-34(55-4)37(49)35(25-28)56-5/h6-11,13-16,18-21,24-26,32-33,49H,12,17,22-23H2,1-5H3,(H2,44,50)(H,46,51)(H,53,54)/b36-26?,45-41-
InChIKeyKGVABPSSMNSQPE-KASBYMNHSA-N
MW793.94 g/mol
LogP6.82
Rot. Bonds15

About [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

[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 (PubChem CID 173117784) has the molecular formula C43H47N5O8S and a molecular weight of 793.94 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID173117784
Molecular FormulaC43H47N5O8S
Molecular Weight793.94 g/mol
Exact Mass793.31
IUPAC Name[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
SMILESCOc1cc(C=C2S/C(=N\c3ccccc3)N(C(CCCN(C(=O)O)C(C)(C)C)C(=O)NC(Cc3ccc(-c4ccccc4)cc3)C(N)=O)C2=O)cc(OC)c1O
InChIInChI=1S/C43H47N5O8S/c1-43(2,3)47(42(53)54)22-12-17-33(39(51)46-32(38(44)50)23-27-18-20-30(21-19-27)29-13-8-6-9-14-29)48-40(52)36(57-41(48)45-31-15-10-7-11-16-31)26-28-24-34(55-4)37(49)35(25-28)56-5/h6-11,13-16,18-21,24-26,32-33,49H,12,17,22-23H2,1-5H3,(H2,44,50)(H,46,51)(H,53,54)/b36-26?,45-41-
InChIKeyKGVABPSSMNSQPE-KASBYMNHSA-N
XLogP6.82
TPSA184.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.94
LogP ≤ 56.82
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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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(C=C2S/C(=N\c3ccccc3)N(C(CCCN(C(=O)O)C(C)(C)C)C(=O)NC(Cc3ccc(-c4ccccc4)cc3)C(N)=O)C2=O)cc(OC)c1O.
What is the InChIKey of [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?
The InChIKey is KGVABPSSMNSQPE-KASBYMNHSA-N. The full InChI is InChI=1S/C43H47N5O8S/c1-43(2,3)47(42(53)54)22-12-17-33(39(51)46-32(38(44)50)23-27-18-20-30(21-19-27)29-13-8-6-9-14-29)48-40(52)36(57-41(48)45-31-15-10-7-11-16-31)26-28-24-34(55-4)37(49)35(25-28)56-5/h6-11,13-16,18-21,24-26,32-33,49H,12,17,22-23H2,1-5H3,(H2,44,50)(H,46,51)(H,53,54)/b36-26?,45-41-.
What are the key properties of [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?
[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 has a molecular weight of 793.94 g/mol, XLogP of 6.82, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 173117784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).