methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-(diaminomethylideneamino)hex-2-enoyl]amino]hex-5-enoate

C28H40N6O6 — CID 89363019

About methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-(diaminomethylideneamino)hex-2-enoyl]amino]hex-5-enoate

methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-(diaminomethylideneamino)hex-2-enoyl]amino]hex-5-enoate (PubChem CID 89363019) has the molecular formula C28H40N6O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-(diaminomethylideneamino)hex-2-enoyl]amino]hex-5-enoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-(diaminomethylideneamino)hex-2-enoyl]amino]hex-5-enoate
• PubChem CID: 89363019
• Molecular Formula: C28H40N6O6
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.30
• IUPAC Name: methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-(diaminomethylideneamino)hex-2-enoyl]amino]hex-5-enoate
• SMILES: C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N/C(=C/CCCN=C(N)N)C(=O)N[C@@H](CC=C)CC(=O)OC)cc1
• InChI: InChI=1S/C28H40N6O6/c1-5-9-21(18-25(36)39-4)33-26(37)23(10-7-8-15-31-28(29)30)34-27(38)24(32-19(3)35)17-20-11-13-22(14-12-20)40-16-6-2/h5-6,10-14,21,24H,1-2,7-9,15-18H2,3-4H3,(H,32,35)(H,33,37)(H,34,38)(H4,29,30,31)/b23-10+/t21-,24-/m0/s1
• InChIKey: PGEFNECTNPACQX-CMOMETPHSA-N
• XLogP: 0.98
• TPSA: 187.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	0.98
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-(diaminomethylideneamino)hex-2-enoyl]amino]hex-5-enoate?

The IUPAC name of methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-(diaminomethylideneamino)hex-2-enoyl]amino]hex-5-enoate (CID 89363019) is methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-(diaminomethylideneamino)hex-2-enoyl]amino]hex-5-enoate.

What is the SMILES notation for methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-(diaminomethylideneamino)hex-2-enoyl]amino]hex-5-enoate?

The canonical SMILES for methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-(diaminomethylideneamino)hex-2-enoyl]amino]hex-5-enoate is C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N/C(=C/CCCN=C(N)N)C(=O)N[C@@H](CC=C)CC(=O)OC)cc1.

What is the InChIKey of methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-(diaminomethylideneamino)hex-2-enoyl]amino]hex-5-enoate?

The InChIKey is PGEFNECTNPACQX-CMOMETPHSA-N. The full InChI is InChI=1S/C28H40N6O6/c1-5-9-21(18-25(36)39-4)33-26(37)23(10-7-8-15-31-28(29)30)34-27(38)24(32-19(3)35)17-20-11-13-22(14-12-20)40-16-6-2/h5-6,10-14,21,24H,1-2,7-9,15-18H2,3-4H3,(H,32,35)(H,33,37)(H,34,38)(H4,29,30,31)/b23-10+/t21-,24-/m0/s1.

What are the key properties of methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-(diaminomethylideneamino)hex-2-enoyl]amino]hex-5-enoate?

methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-(diaminomethylideneamino)hex-2-enoyl]amino]hex-5-enoate has a molecular weight of 556.66 g/mol, XLogP of 0.98, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[(E)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-(diaminomethylideneamino)hex-2-enoyl]amino]hex-5-enoate is sourced from PubChem (CID 89363019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).