[(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl acetate;2,2,2-trifluoroacetic acid

C27H35F3N6O9 — CID 46905362

IUPAC[(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)OCc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H34N6O7.C2HF3O2/c1-15(32)38-14-16-7-8-17-11-18(16)23(35)29-13-22(34)28-12-21(33)27-9-3-2-5-19(26)25(37)31-10-4-6-20(31)24(36)30-17;3-2(4,5)1(6)7/h7-8,11,19-20H,2-6,9-10,12-14,26H2,1H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36);(H,6,7)/t19-,20-;/m0./s1
InChIKeySAYCQUGHDDBYNY-FKLPMGAJSA-N
MW644.60 g/mol
LogP-0.21
Rot. Bonds2

About [(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl acetate;2,2,2-trifluoroacetic acid

[(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl acetate;2,2,2-trifluoroacetic acid (PubChem CID 46905362) has the molecular formula C27H35F3N6O9 and a molecular weight of 644.60 g/mol. Its IUPAC name is [(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl acetate;2,2,2-trifluoroacetic acid
PubChem CID46905362
Molecular FormulaC27H35F3N6O9
Molecular Weight644.60 g/mol
Exact Mass644.24
IUPAC Name[(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)OCc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H34N6O7.C2HF3O2/c1-15(32)38-14-16-7-8-17-11-18(16)23(35)29-13-22(34)28-12-21(33)27-9-3-2-5-19(26)25(37)31-10-4-6-20(31)24(36)30-17;3-2(4,5)1(6)7/h7-8,11,19-20H,2-6,9-10,12-14,26H2,1H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36);(H,6,7)/t19-,20-;/m0./s1
InChIKeySAYCQUGHDDBYNY-FKLPMGAJSA-N
XLogP-0.21
TPSA226.33 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.60
LogP ≤ 5-0.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze [(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl acetate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl acetate;2,2,2-trifluoroacetic acid (CID 46905362) is [(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl acetate;2,2,2-trifluoroacetic acid is CC(=O)OCc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N2.O=C(O)C(F)(F)F.
What is the InChIKey of [(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl acetate;2,2,2-trifluoroacetic acid?
The InChIKey is SAYCQUGHDDBYNY-FKLPMGAJSA-N. The full InChI is InChI=1S/C25H34N6O7.C2HF3O2/c1-15(32)38-14-16-7-8-17-11-18(16)23(35)29-13-22(34)28-12-21(33)27-9-3-2-5-19(26)25(37)31-10-4-6-20(31)24(36)30-17;3-2(4,5)1(6)7/h7-8,11,19-20H,2-6,9-10,12-14,26H2,1H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36);(H,6,7)/t19-,20-;/m0./s1.
What are the key properties of [(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl acetate;2,2,2-trifluoroacetic acid?
[(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl acetate;2,2,2-trifluoroacetic acid has a molecular weight of 644.60 g/mol, XLogP of -0.21, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46905362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).