(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

C36H42N10O6S — CID 88866112

About (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

(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 (PubChem CID 88866112) has the molecular formula C36H42N10O6S and a molecular weight of 742.86 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 88866112
• Molecular Formula: C36H42N10O6S
• Molecular Weight: 742.86 g/mol
• Exact Mass: 742.30
• IUPAC Name: (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
• SMILES: [H]/N=C(\N)N1C[C@@H](CC(NC(=O)[C@H](CCCN=C(N)N)N2C(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)S/C2=N\c2ccccc2)C(N)=O)c2ccccc21
• InChI: InChI=1S/C36H42N10O6S/c1-51-27-15-20(16-28(52-2)30(27)47)17-29-33(50)46(36(53-29)43-22-9-4-3-5-10-22)26(13-8-14-42-34(38)39)32(49)44-24(31(37)48)18-21-19-45(35(40)41)25-12-7-6-11-23(21)25/h3-7,9-12,15-17,21,24,26,47H,8,13-14,18-19H2,1-2H3,(H2,37,48)(H3,40,41)(H,44,49)(H4,38,39,42)/b29-17-,43-36-/t21-,24?,26+/m1/s1
• InChIKey: WIWDUWVQWPWWNV-DPPMVEJMSA-N
• XLogP: 2.29
• TPSA: 261.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.86
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	7
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [H]/N=C(\N)N1C[C@@H](CC(NC(=O)[C@H](CCCN=C(N)N)N2C(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)S/C2=N\c2ccccc2)C(N)=O)c2ccccc21.

What is the InChIKey of (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?

The InChIKey is WIWDUWVQWPWWNV-DPPMVEJMSA-N. The full InChI is InChI=1S/C36H42N10O6S/c1-51-27-15-20(16-28(52-2)30(27)47)17-29-33(50)46(36(53-29)43-22-9-4-3-5-10-22)26(13-8-14-42-34(38)39)32(49)44-24(31(37)48)18-21-19-45(35(40)41)25-12-7-6-11-23(21)25/h3-7,9-12,15-17,21,24,26,47H,8,13-14,18-19H2,1-2H3,(H2,37,48)(H3,40,41)(H,44,49)(H4,38,39,42)/b29-17-,43-36-/t21-,24?,26+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 742.86 g/mol, XLogP of 2.29, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 88866112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).