benzyl (2S)-2-[[(2S,5R)-9-amino-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]nonanoyl]amino]pent-4-enoate

C40H56N6O7 — CID 58560552

About benzyl (2S)-2-[[(2S,5R)-9-amino-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]nonanoyl]amino]pent-4-enoate

benzyl (2S)-2-[[(2S,5R)-9-amino-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]nonanoyl]amino]pent-4-enoate (PubChem CID 58560552) has the molecular formula C40H56N6O7 and a molecular weight of 732.92 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S,5R)-9-amino-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]nonanoyl]amino]pent-4-enoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S,5R)-9-amino-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]nonanoyl]amino]pent-4-enoate
• PubChem CID: 58560552
• Molecular Formula: C40H56N6O7
• Molecular Weight: 732.92 g/mol
• Exact Mass: 732.42
• IUPAC Name: benzyl (2S)-2-[[(2S,5R)-9-amino-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]nonanoyl]amino]pent-4-enoate
• SMILES: C=CCOc1ccc(C[C@H](CC(C)=O)C(=O)N[C@H](CCCCN)C(=O)C[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC=C)C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C40H56N6O7/c1-4-12-35(39(51)53-27-30-13-7-6-8-14-30)46-37(49)31(15-11-22-44-40(42)43)26-36(48)34(16-9-10-21-41)45-38(50)32(24-28(3)47)25-29-17-19-33(20-18-29)52-23-5-2/h4-8,13-14,17-20,31-32,34-35H,1-2,9-12,15-16,21-27,41H2,3H3,(H,45,50)(H,46,49)(H4,42,43,44)/t31-,32-,34+,35-/m0/s1
• InChIKey: HJLQBKPBRWLJII-VPIGGYNKSA-N
• XLogP: 3.44
• TPSA: 218.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.92
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S,5R)-9-amino-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]nonanoyl]amino]pent-4-enoate?

The IUPAC name of benzyl (2S)-2-[[(2S,5R)-9-amino-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]nonanoyl]amino]pent-4-enoate (CID 58560552) is benzyl (2S)-2-[[(2S,5R)-9-amino-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]nonanoyl]amino]pent-4-enoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S,5R)-9-amino-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]nonanoyl]amino]pent-4-enoate?

The canonical SMILES for benzyl (2S)-2-[[(2S,5R)-9-amino-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]nonanoyl]amino]pent-4-enoate is C=CCOc1ccc(C[C@H](CC(C)=O)C(=O)N[C@H](CCCCN)C(=O)C[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC=C)C(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl (2S)-2-[[(2S,5R)-9-amino-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]nonanoyl]amino]pent-4-enoate?

The InChIKey is HJLQBKPBRWLJII-VPIGGYNKSA-N. The full InChI is InChI=1S/C40H56N6O7/c1-4-12-35(39(51)53-27-30-13-7-6-8-14-30)46-37(49)31(15-11-22-44-40(42)43)26-36(48)34(16-9-10-21-41)45-38(50)32(24-28(3)47)25-29-17-19-33(20-18-29)52-23-5-2/h4-8,13-14,17-20,31-32,34-35H,1-2,9-12,15-16,21-27,41H2,3H3,(H,45,50)(H,46,49)(H4,42,43,44)/t31-,32-,34+,35-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S,5R)-9-amino-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]nonanoyl]amino]pent-4-enoate?

benzyl (2S)-2-[[(2S,5R)-9-amino-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]nonanoyl]amino]pent-4-enoate has a molecular weight of 732.92 g/mol, XLogP of 3.44, 27 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S,5R)-9-amino-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-[[(2R)-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]pentanoyl]amino]nonanoyl]amino]pent-4-enoate is sourced from PubChem (CID 58560552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).