2-[[2-[[2-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid

C34H62F3N13O11 — CID 118797564

About 2-[[2-[[2-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid

2-[[2-[[2-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 118797564) has the molecular formula C34H62F3N13O11 and a molecular weight of 885.94 g/mol. Its IUPAC name is 2-[[2-[[2-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 118797564
• Molecular Formula: C34H62F3N13O11
• Molecular Weight: 885.94 g/mol
• Exact Mass: 885.46
• IUPAC Name: 2-[[2-[[2-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NCC(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H61N13O9.C2HF3O2/c1-16(2)12-19(33)26(50)42-21(9-7-11-39-32(36)37)29(53)43-20(8-6-10-38-31(34)35)28(52)41-18(5)25(49)45-23(15-46)30(54)44-22(13-17(3)4)27(51)40-14-24(47)48;3-2(4,5)1(6)7/h16-23,46H,6-15,33H2,1-5H3,(H,40,51)(H,41,52)(H,42,50)(H,43,53)(H,44,54)(H,45,49)(H,47,48)(H4,34,35,38)(H4,36,37,39);(H,6,7)
• InChIKey: YTHNQIOAEDPEJM-UHFFFAOYSA-N
• XLogP: -4.22
• TPSA: 424.25 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.94
LogP ≤ 5	-4.22
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	12

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-[[2-[[2-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[2-[[2-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid (CID 118797564) is 2-[[2-[[2-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[2-[[2-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[2-[[2-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid is CC(C)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NCC(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[2-[[2-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is YTHNQIOAEDPEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61N13O9.C2HF3O2/c1-16(2)12-19(33)26(50)42-21(9-7-11-39-32(36)37)29(53)43-20(8-6-10-38-31(34)35)28(52)41-18(5)25(49)45-23(15-46)30(54)44-22(13-17(3)4)27(51)40-14-24(47)48;3-2(4,5)1(6)7/h16-23,46H,6-15,33H2,1-5H3,(H,40,51)(H,41,52)(H,42,50)(H,43,53)(H,44,54)(H,45,49)(H,47,48)(H4,34,35,38)(H4,36,37,39);(H,6,7).

What are the key properties of 2-[[2-[[2-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

2-[[2-[[2-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 885.94 g/mol, XLogP of -4.22, 26 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118797564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).