methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-(diaminomethylideneamino)heptanoyl]amino]pent-4-enoate

C28H42N6O6 — CID 11983636

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-(diaminomethylideneamino)heptanoyl]amino]pent-4-enoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-(diaminomethylideneamino)heptanoyl]amino]pent-4-enoate (PubChem CID 11983636) has the molecular formula C28H42N6O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-(diaminomethylideneamino)heptanoyl]amino]pent-4-enoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-(diaminomethylideneamino)heptanoyl]amino]pent-4-enoate
• PubChem CID: 11983636
• Molecular Formula: C28H42N6O6
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.32
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-(diaminomethylideneamino)heptanoyl]amino]pent-4-enoate
• SMILES: C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCCN=C(N)N)C(=O)N[C@@H](CC=C)C(=O)OC)cc1
• InChI: InChI=1S/C28H42N6O6/c1-5-10-23(27(38)39-4)34-25(36)22(11-8-7-9-16-31-28(29)30)33-26(37)24(32-19(3)35)18-20-12-14-21(15-13-20)40-17-6-2/h5-6,12-15,22-24H,1-2,7-11,16-18H2,3-4H3,(H,32,35)(H,33,37)(H,34,36)(H4,29,30,31)/t22-,23-,24-/m0/s1
• InChIKey: OBOCZXTXDQVVRS-HJOGWXRNSA-N
• XLogP: 0.85
• TPSA: 187.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-(diaminomethylideneamino)heptanoyl]amino]pent-4-enoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-(diaminomethylideneamino)heptanoyl]amino]pent-4-enoate (CID 11983636) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-(diaminomethylideneamino)heptanoyl]amino]pent-4-enoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-(diaminomethylideneamino)heptanoyl]amino]pent-4-enoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-(diaminomethylideneamino)heptanoyl]amino]pent-4-enoate is C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCCN=C(N)N)C(=O)N[C@@H](CC=C)C(=O)OC)cc1.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-(diaminomethylideneamino)heptanoyl]amino]pent-4-enoate?

The InChIKey is OBOCZXTXDQVVRS-HJOGWXRNSA-N. The full InChI is InChI=1S/C28H42N6O6/c1-5-10-23(27(38)39-4)34-25(36)22(11-8-7-9-16-31-28(29)30)33-26(37)24(32-19(3)35)18-20-12-14-21(15-13-20)40-17-6-2/h5-6,12-15,22-24H,1-2,7-11,16-18H2,3-4H3,(H,32,35)(H,33,37)(H,34,36)(H4,29,30,31)/t22-,23-,24-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-(diaminomethylideneamino)heptanoyl]amino]pent-4-enoate?

methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-(diaminomethylideneamino)heptanoyl]amino]pent-4-enoate has a molecular weight of 558.68 g/mol, XLogP of 0.85, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-7-(diaminomethylideneamino)heptanoyl]amino]pent-4-enoate is sourced from PubChem (CID 11983636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).