(2,2,2-trifluoroacetyl) (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate

C21H36F3N7O8 — CID 174584406

About (2,2,2-trifluoroacetyl) (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate

(2,2,2-trifluoroacetyl) (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate (PubChem CID 174584406) has the molecular formula C21H36F3N7O8 and a molecular weight of 571.55 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate
• PubChem CID: 174584406
• Molecular Formula: C21H36F3N7O8
• Molecular Weight: 571.55 g/mol
• Exact Mass: 571.26
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)OC(=O)C(F)(F)F)[C@@H](C)O
• InChI: InChI=1S/C21H36F3N7O8/c1-4-9(2)13(30-15(34)11(25)6-5-7-28-20(26)27)16(35)31-14(10(3)33)17(36)29-12(8-32)18(37)39-19(38)21(22,23)24/h9-14,32-33H,4-8,25H2,1-3H3,(H,29,36)(H,30,34)(H,31,35)(H4,26,27,28)/t9-,10+,11+,12-,13-,14-/m0/s1
• InChIKey: VGTZVPIAQCJLDF-KTEZLCCFSA-N
• XLogP: -3.13
• TPSA: 261.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.55
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (2,2,2-trifluoroacetyl) (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate (CID 174584406) is (2,2,2-trifluoroacetyl) (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate is CC[C@H](C)[C@H](NC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)OC(=O)C(F)(F)F)[C@@H](C)O.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate?

The InChIKey is VGTZVPIAQCJLDF-KTEZLCCFSA-N. The full InChI is InChI=1S/C21H36F3N7O8/c1-4-9(2)13(30-15(34)11(25)6-5-7-28-20(26)27)16(35)31-14(10(3)33)17(36)29-12(8-32)18(37)39-19(38)21(22,23)24/h9-14,32-33H,4-8,25H2,1-3H3,(H,29,36)(H,30,34)(H,31,35)(H4,26,27,28)/t9-,10+,11+,12-,13-,14-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate?

(2,2,2-trifluoroacetyl) (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate has a molecular weight of 571.55 g/mol, XLogP of -3.13, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 174584406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).