benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate

C38H54N8O7 — CID 42598242

About benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate

benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate (PubChem CID 42598242) has the molecular formula C38H54N8O7 and a molecular weight of 734.90 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate
• PubChem CID: 42598242
• Molecular Formula: C38H54N8O7
• Molecular Weight: 734.90 g/mol
• Exact Mass: 734.41
• IUPAC Name: benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate
• SMILES: C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC=C)C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C38H54N8O7/c1-4-12-32(37(51)53-25-28-13-7-6-8-14-28)46-35(49)31(16-11-22-42-38(40)41)44-34(48)30(15-9-10-21-39)45-36(50)33(43-26(3)47)24-27-17-19-29(20-18-27)52-23-5-2/h4-8,13-14,17-20,30-33H,1-2,9-12,15-16,21-25,39H2,3H3,(H,43,47)(H,44,48)(H,45,50)(H,46,49)(H4,40,41,42)/t30-,31-,32+,33+/m1/s1
• InChIKey: UJNCCLDZHCQLLD-FYZVQMPESA-N
• XLogP: 1.26
• TPSA: 242.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.90
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	7
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-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate?

The IUPAC name of benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate (CID 42598242) is benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate.

What is the SMILES notation for benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate?

The canonical SMILES for benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate is C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@H](CCCCN)C(=O)N[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-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate?

The InChIKey is UJNCCLDZHCQLLD-FYZVQMPESA-N. The full InChI is InChI=1S/C38H54N8O7/c1-4-12-32(37(51)53-25-28-13-7-6-8-14-28)46-35(49)31(16-11-22-42-38(40)41)44-34(48)30(15-9-10-21-39)45-36(50)33(43-26(3)47)24-27-17-19-29(20-18-27)52-23-5-2/h4-8,13-14,17-20,30-33H,1-2,9-12,15-16,21-25,39H2,3H3,(H,43,47)(H,44,48)(H,45,50)(H,46,49)(H4,40,41,42)/t30-,31-,32+,33+/m1/s1.

What are the key properties of benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate?

benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate has a molecular weight of 734.90 g/mol, XLogP of 1.26, 25 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pent-4-enoate is sourced from PubChem (CID 42598242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).