3-[(2R)-2-[2-(diaminomethylideneamino)ethyl]-1-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]cyclopropyl]propanoic acid

C26H41N5O5 — CID 153339935

About 3-[(2R)-2-[2-(diaminomethylideneamino)ethyl]-1-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]cyclopropyl]propanoic acid

3-[(2R)-2-[2-(diaminomethylideneamino)ethyl]-1-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]cyclopropyl]propanoic acid (PubChem CID 153339935) has the molecular formula C26H41N5O5 and a molecular weight of 503.64 g/mol. Its IUPAC name is 3-[(2R)-2-[2-(diaminomethylideneamino)ethyl]-1-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]cyclopropyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2R)-2-[2-(diaminomethylideneamino)ethyl]-1-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]cyclopropyl]propanoic acid
• PubChem CID: 153339935
• Molecular Formula: C26H41N5O5
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.31
• IUPAC Name: 3-[(2R)-2-[2-(diaminomethylideneamino)ethyl]-1-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]cyclopropyl]propanoic acid
• SMILES: CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1(CCC(=O)O)C[C@H]1CCN=C(N)N
• InChI: InChI=1S/C26H41N5O5/c1-2-3-4-5-6-7-22(33)30-21(16-18-8-10-20(32)11-9-18)24(36)31-26(14-12-23(34)35)17-19(26)13-15-29-25(27)28/h8-11,19,21,32H,2-7,12-17H2,1H3,(H,30,33)(H,31,36)(H,34,35)(H4,27,28,29)/t19-,21+,26?/m1/s1
• InChIKey: PMWPFQUOJYZZIE-AYIPWPNJSA-N
• XLogP: 2.18
• TPSA: 180.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[2-(diaminomethylideneamino)ethyl]-1-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]cyclopropyl]propanoic acid?

The IUPAC name of 3-[(2R)-2-[2-(diaminomethylideneamino)ethyl]-1-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]cyclopropyl]propanoic acid (CID 153339935) is 3-[(2R)-2-[2-(diaminomethylideneamino)ethyl]-1-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]cyclopropyl]propanoic acid.

What is the SMILES notation for 3-[(2R)-2-[2-(diaminomethylideneamino)ethyl]-1-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]cyclopropyl]propanoic acid?

The canonical SMILES for 3-[(2R)-2-[2-(diaminomethylideneamino)ethyl]-1-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]cyclopropyl]propanoic acid is CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1(CCC(=O)O)C[C@H]1CCN=C(N)N.

What is the InChIKey of 3-[(2R)-2-[2-(diaminomethylideneamino)ethyl]-1-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]cyclopropyl]propanoic acid?

The InChIKey is PMWPFQUOJYZZIE-AYIPWPNJSA-N. The full InChI is InChI=1S/C26H41N5O5/c1-2-3-4-5-6-7-22(33)30-21(16-18-8-10-20(32)11-9-18)24(36)31-26(14-12-23(34)35)17-19(26)13-15-29-25(27)28/h8-11,19,21,32H,2-7,12-17H2,1H3,(H,30,33)(H,31,36)(H,34,35)(H4,27,28,29)/t19-,21+,26?/m1/s1.

What are the key properties of 3-[(2R)-2-[2-(diaminomethylideneamino)ethyl]-1-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]cyclopropyl]propanoic acid?

3-[(2R)-2-[2-(diaminomethylideneamino)ethyl]-1-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]cyclopropyl]propanoic acid has a molecular weight of 503.64 g/mol, XLogP of 2.18, 17 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-[2-(diaminomethylideneamino)ethyl]-1-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]cyclopropyl]propanoic acid is sourced from PubChem (CID 153339935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).