tert-butyl 6-amino-2-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid

C33H54F3N7O10 — CID 145101446

About tert-butyl 6-amino-2-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid

tert-butyl 6-amino-2-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid (PubChem CID 145101446) has the molecular formula C33H54F3N7O10 and a molecular weight of 765.83 g/mol. Its IUPAC name is tert-butyl 6-amino-2-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 6-amino-2-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 145101446
• Molecular Formula: C33H54F3N7O10
• Molecular Weight: 765.83 g/mol
• Exact Mass: 765.39
• IUPAC Name: tert-butyl 6-amino-2-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)NC(CCCCN)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H53N7O8.C2HF3O2/c1-20(2)26(37-23(39)14-7-6-10-19-38-24(40)15-16-25(38)41)28(43)35-21(13-11-18-34-30(33)45)27(42)36-22(12-8-9-17-32)29(44)46-31(3,4)5;3-2(4,5)1(6)7/h15-16,20-22,26H,6-14,17-19,32H2,1-5H3,(H,35,43)(H,36,42)(H,37,39)(H3,33,34,45);(H,6,7)
• InChIKey: RNXQKDHFKFOFGL-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 269.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.83
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-2-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 6-amino-2-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid (CID 145101446) is tert-butyl 6-amino-2-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 6-amino-2-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 6-amino-2-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid is CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)NC(CCCCN)C(=O)OC(C)(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 6-amino-2-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?

The InChIKey is RNXQKDHFKFOFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N7O8.C2HF3O2/c1-20(2)26(37-23(39)14-7-6-10-19-38-24(40)15-16-25(38)41)28(43)35-21(13-11-18-34-30(33)45)27(42)36-22(12-8-9-17-32)29(44)46-31(3,4)5;3-2(4,5)1(6)7/h15-16,20-22,26H,6-14,17-19,32H2,1-5H3,(H,35,43)(H,36,42)(H,37,39)(H3,33,34,45);(H,6,7).

What are the key properties of tert-butyl 6-amino-2-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid?

tert-butyl 6-amino-2-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid has a molecular weight of 765.83 g/mol, XLogP of 1.13, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-amino-2-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 145101446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).