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

C43H47N5O8S — CID 154501012

About 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

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 (PubChem CID 154501012) has the molecular formula C43H47N5O8S and a molecular weight of 793.94 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 154501012
• Molecular Formula: C43H47N5O8S
• Molecular Weight: 793.94 g/mol
• Exact Mass: 793.31
• IUPAC Name: 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
• SMILES: COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H](CCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc3ccc(-c4ccccc4)cc3)C(N)=O)C2=O)cc(OC)c1O
• InChI: InChI=1S/C43H47N5O8S/c1-43(2,3)56-42(53)45-22-12-17-33(39(51)47-32(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)46-31-15-10-7-11-16-31)26-28-24-34(54-4)37(49)35(25-28)55-5/h6-11,13-16,18-21,24-26,32-33,49H,12,17,22-23H2,1-5H3,(H2,44,50)(H,45,53)(H,47,51)/b36-26-,46-41-/t32-,33-/m0/s1
• InChIKey: RLDDZFWUBYQPAP-HPTHTMRKSA-N
• XLogP: 6.57
• TPSA: 181.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.94
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H](CCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc3ccc(-c4ccccc4)cc3)C(N)=O)C2=O)cc(OC)c1O.

What is the InChIKey of 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?

The InChIKey is RLDDZFWUBYQPAP-HPTHTMRKSA-N. The full InChI is InChI=1S/C43H47N5O8S/c1-43(2,3)56-42(53)45-22-12-17-33(39(51)47-32(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)46-31-15-10-7-11-16-31)26-28-24-34(54-4)37(49)35(25-28)55-5/h6-11,13-16,18-21,24-26,32-33,49H,12,17,22-23H2,1-5H3,(H2,44,50)(H,45,53)(H,47,51)/b36-26-,46-41-/t32-,33-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 793.94 g/mol, XLogP of 6.57, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 154501012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).