2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]-methylamino]acetic acid;2,2,2-trifluoroacetic acid

C30H53F3N8O14 — CID 73347213

About 2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]-methylamino]acetic acid;2,2,2-trifluoroacetic acid

2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]-methylamino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 73347213) has the molecular formula C30H53F3N8O14 and a molecular weight of 806.79 g/mol. Its IUPAC name is 2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]-methylamino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]-methylamino]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 73347213
• Molecular Formula: C30H53F3N8O14
• Molecular Weight: 806.79 g/mol
• Exact Mass: 806.36
• IUPAC Name: 2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]-methylamino]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N(C)CC(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H52N8O12.C2HF3O2/c1-13(2)9-16(34-25(46)20(14(3)4)35-26(47)23(44)22(43)21(42)17(38)12-37)24(45)32-10-18(39)33-15(7-6-8-31-28(29)30)27(48)36(5)11-19(40)41;3-2(4,5)1(6)7/h13-17,20-23,37-38,42-44H,6-12H2,1-5H3,(H,32,45)(H,33,39)(H,34,46)(H,35,47)(H,40,41)(H4,29,30,31);(H,6,7)/t15-,16-,17+,20-,21+,22-,23+;/m0./s1
• InChIKey: RUZHEXZRAKLDQD-WZVRJNFNSA-N
• XLogP: -5.08
• TPSA: 376.86 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.79
LogP ≤ 5	-5.08
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

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 2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]-methylamino]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]-methylamino]acetic acid;2,2,2-trifluoroacetic acid (CID 73347213) is 2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]-methylamino]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]-methylamino]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]-methylamino]acetic acid;2,2,2-trifluoroacetic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N(C)CC(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]-methylamino]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is RUZHEXZRAKLDQD-WZVRJNFNSA-N. The full InChI is InChI=1S/C28H52N8O12.C2HF3O2/c1-13(2)9-16(34-25(46)20(14(3)4)35-26(47)23(44)22(43)21(42)17(38)12-37)24(45)32-10-18(39)33-15(7-6-8-31-28(29)30)27(48)36(5)11-19(40)41;3-2(4,5)1(6)7/h13-17,20-23,37-38,42-44H,6-12H2,1-5H3,(H,32,45)(H,33,39)(H,34,46)(H,35,47)(H,40,41)(H4,29,30,31);(H,6,7)/t15-,16-,17+,20-,21+,22-,23+;/m0./s1.

What are the key properties of 2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]-methylamino]acetic acid;2,2,2-trifluoroacetic acid?

2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]-methylamino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 806.79 g/mol, XLogP of -5.08, 22 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]-methylamino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 73347213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).