(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid

C29H47FN12O8 — CID 56955273

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid (PubChem CID 56955273) has the molecular formula C29H47FN12O8 and a molecular weight of 710.77 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
• PubChem CID: 56955273
• Molecular Formula: C29H47FN12O8
• Molecular Weight: 710.77 g/mol
• Exact Mass: 710.36
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
• SMILES: NC(=O)CC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C29H47FN12O8/c30-16-7-5-15(6-8-16)13-20(25(47)42-21(14-43)26(48)40-19(27(49)50)4-2-12-38-29(35)36)41-24(46)18(3-1-11-37-28(33)34)39-23(45)17(31)9-10-22(32)44/h5-8,17-21,43H,1-4,9-14,31H2,(H2,32,44)(H,39,45)(H,40,48)(H,41,46)(H,42,47)(H,49,50)(H4,33,34,37)(H4,35,36,38)/t17-,18-,19-,20+,21-/m0/s1
• InChIKey: IGKRZXMKHBFEPG-FCMAGTKHSA-N
• XLogP: -4.92
• TPSA: 371.84 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.77
LogP ≤ 5	-4.92
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	10

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-[[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid (CID 56955273) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid is NC(=O)CC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid?

The InChIKey is IGKRZXMKHBFEPG-FCMAGTKHSA-N. The full InChI is InChI=1S/C29H47FN12O8/c30-16-7-5-15(6-8-16)13-20(25(47)42-21(14-43)26(48)40-19(27(49)50)4-2-12-38-29(35)36)41-24(46)18(3-1-11-37-28(33)34)39-23(45)17(31)9-10-22(32)44/h5-8,17-21,43H,1-4,9-14,31H2,(H2,32,44)(H,39,45)(H,40,48)(H,41,46)(H,42,47)(H,49,50)(H4,33,34,37)(H4,35,36,38)/t17-,18-,19-,20+,21-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid has a molecular weight of 710.77 g/mol, XLogP of -4.92, 23 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid is sourced from PubChem (CID 56955273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).