(2S)-5-(diaminomethylideneamino)-2-[[(4R,6R,7E)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-4,6-dihydroxyocta-1,7-dien-2-yl]amino]pentanoic acid

C31H40FN5O4 — CID 89219295

About (2S)-5-(diaminomethylideneamino)-2-[[(4R,6R,7E)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-4,6-dihydroxyocta-1,7-dien-2-yl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(4R,6R,7E)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-4,6-dihydroxyocta-1,7-dien-2-yl]amino]pentanoic acid (PubChem CID 89219295) has the molecular formula C31H40FN5O4 and a molecular weight of 565.69 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(4R,6R,7E)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-4,6-dihydroxyocta-1,7-dien-2-yl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[(4R,6R,7E)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-4,6-dihydroxyocta-1,7-dien-2-yl]amino]pentanoic acid
• PubChem CID: 89219295
• Molecular Formula: C31H40FN5O4
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.31
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(4R,6R,7E)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-4,6-dihydroxyocta-1,7-dien-2-yl]amino]pentanoic acid
• SMILES: C=C(C[C@@H](O)C[C@@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C31H40FN5O4/c1-19(2)37-27-9-5-4-7-25(27)29(21-10-12-22(32)13-11-21)28(37)15-14-23(38)18-24(39)17-20(3)36-26(30(40)41)8-6-16-35-31(33)34/h4-5,7,9-15,19,23-24,26,36,38-39H,3,6,8,16-18H2,1-2H3,(H,40,41)(H4,33,34,35)/b15-14+/t23-,24+,26-/m0/s1
• InChIKey: CXPFFKFZOYWXFB-KLXYYMTASA-N
• XLogP: 4.15
• TPSA: 159.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 (2S)-5-(diaminomethylideneamino)-2-[[(4R,6R,7E)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-4,6-dihydroxyocta-1,7-dien-2-yl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(4R,6R,7E)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-4,6-dihydroxyocta-1,7-dien-2-yl]amino]pentanoic acid (CID 89219295) is (2S)-5-(diaminomethylideneamino)-2-[[(4R,6R,7E)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-4,6-dihydroxyocta-1,7-dien-2-yl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(4R,6R,7E)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-4,6-dihydroxyocta-1,7-dien-2-yl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(4R,6R,7E)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-4,6-dihydroxyocta-1,7-dien-2-yl]amino]pentanoic acid is C=C(C[C@@H](O)C[C@@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(4R,6R,7E)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-4,6-dihydroxyocta-1,7-dien-2-yl]amino]pentanoic acid?

The InChIKey is CXPFFKFZOYWXFB-KLXYYMTASA-N. The full InChI is InChI=1S/C31H40FN5O4/c1-19(2)37-27-9-5-4-7-25(27)29(21-10-12-22(32)13-11-21)28(37)15-14-23(38)18-24(39)17-20(3)36-26(30(40)41)8-6-16-35-31(33)34/h4-5,7,9-15,19,23-24,26,36,38-39H,3,6,8,16-18H2,1-2H3,(H,40,41)(H4,33,34,35)/b15-14+/t23-,24+,26-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(4R,6R,7E)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-4,6-dihydroxyocta-1,7-dien-2-yl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[(4R,6R,7E)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-4,6-dihydroxyocta-1,7-dien-2-yl]amino]pentanoic acid has a molecular weight of 565.69 g/mol, XLogP of 4.15, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[(4R,6R,7E)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-4,6-dihydroxyocta-1,7-dien-2-yl]amino]pentanoic acid is sourced from PubChem (CID 89219295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).