2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl-[(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

C31H55F3N8O14 — CID 73351807

About 2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl-[(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-[methyl-[(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 73351807) has the molecular formula C31H55F3N8O14 and a molecular weight of 820.82 g/mol. Its IUPAC name is 2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl-[(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-[methyl-[(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: 73351807
• Molecular Formula: C31H55F3N8O14
• Molecular Weight: 820.82 g/mol
• Exact Mass: 820.38
• IUPAC Name: 2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl-[(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)N(C)CC(=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/C29H54N8O12.C2HF3O2/c1-14(2)10-17(34-25(46)21(15(3)4)35-26(47)24(45)23(44)22(43)18(39)13-38)28(49)36(5)11-19(40)33-16(8-7-9-32-29(30)31)27(48)37(6)12-20(41)42;3-2(4,5)1(6)7/h14-18,21-24,38-39,43-45H,7-13H2,1-6H3,(H,33,40)(H,34,46)(H,35,47)(H,41,42)(H4,30,31,32);(H,6,7)/t16-,17-,18+,21-,22+,23-,24+;/m0./s1
• InChIKey: NRSQPVRDTWTAMK-FJNSWBAZSA-N
• XLogP: -4.73
• TPSA: 368.07 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.82
LogP ≤ 5	-4.73
H-Bond Donors ≤ 5	12
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-[methyl-[(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-[methyl-[(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 73351807) is 2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl-[(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-[methyl-[(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-[methyl-[(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)N(C)CC(=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-[methyl-[(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 NRSQPVRDTWTAMK-FJNSWBAZSA-N. The full InChI is InChI=1S/C29H54N8O12.C2HF3O2/c1-14(2)10-17(34-25(46)21(15(3)4)35-26(47)24(45)23(44)22(43)18(39)13-38)28(49)36(5)11-19(40)33-16(8-7-9-32-29(30)31)27(48)37(6)12-20(41)42;3-2(4,5)1(6)7/h14-18,21-24,38-39,43-45H,7-13H2,1-6H3,(H,33,40)(H,34,46)(H,35,47)(H,41,42)(H4,30,31,32);(H,6,7)/t16-,17-,18+,21-,22+,23-,24+;/m0./s1.

What are the key properties of 2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl-[(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-[methyl-[(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 820.82 g/mol, XLogP of -4.73, 22 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[methyl-[(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 73351807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).