(2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]hexanamide;bis(2,2,2-trifluoroacetic acid)

C30H42F6N10O12 — CID 25034631

About (2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]hexanamide;bis(2,2,2-trifluoroacetic acid)

(2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]hexanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 25034631) has the molecular formula C30H42F6N10O12 and a molecular weight of 848.71 g/mol. Its IUPAC name is (2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]hexanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]hexanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 25034631
• Molecular Formula: C30H42F6N10O12
• Molecular Weight: 848.71 g/mol
• Exact Mass: 848.29
• IUPAC Name: (2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]hexanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cn(CC(=O)N(CCNC(=O)[C@@H](CCCCN)N(CCN)C(=O)Cn2cc(C)c(=O)[nH]c2=O)CC(N)=O)c(=O)[nH]c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H40N10O8.2C2HF3O2/c1-16-11-34(25(43)31-22(16)40)14-20(38)33(13-19(29)37)10-8-30-24(42)18(5-3-4-6-27)36(9-7-28)21(39)15-35-12-17(2)23(41)32-26(35)44;2*3-2(4,5)1(6)7/h11-12,18H,3-10,13-15,27-28H2,1-2H3,(H2,29,37)(H,30,42)(H,31,40,43)(H,32,41,44);2*(H,6,7)/t18-;;/m1../s1
• InChIKey: CTYWXHSKECFGRS-JPKZNVRTSA-N
• XLogP: -3.31
• TPSA: 349.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.71
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]hexanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]hexanamide;bis(2,2,2-trifluoroacetic acid) (CID 25034631) is (2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]hexanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]hexanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]hexanamide;bis(2,2,2-trifluoroacetic acid) is Cc1cn(CC(=O)N(CCNC(=O)[C@@H](CCCCN)N(CCN)C(=O)Cn2cc(C)c(=O)[nH]c2=O)CC(N)=O)c(=O)[nH]c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]hexanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CTYWXHSKECFGRS-JPKZNVRTSA-N. The full InChI is InChI=1S/C26H40N10O8.2C2HF3O2/c1-16-11-34(25(43)31-22(16)40)14-20(38)33(13-19(29)37)10-8-30-24(42)18(5-3-4-6-27)36(9-7-28)21(39)15-35-12-17(2)23(41)32-26(35)44;2*3-2(4,5)1(6)7/h11-12,18H,3-10,13-15,27-28H2,1-2H3,(H2,29,37)(H,30,42)(H,31,40,43)(H,32,41,44);2*(H,6,7)/t18-;;/m1../s1.

What are the key properties of (2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]hexanamide;bis(2,2,2-trifluoroacetic acid)?

(2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]hexanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 848.71 g/mol, XLogP of -3.31, 17 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]hexanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 25034631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).