bis(4-[4-[[4-(2-aminoacetyl)piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one);deuterio(fluoro)methane;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

C88H105FN18O15 — CID 159648406

About bis(4-[4-[[4-(2-aminoacetyl)piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one);deuterio(fluoro)methane;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

bis(4-[4-[[4-(2-aminoacetyl)piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one);deuterio(fluoro)methane;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (PubChem CID 159648406) has the molecular formula C88H105FN18O15 and a molecular weight of 1674.92 g/mol. Its IUPAC name is bis(4-[4-[[4-(2-aminoacetyl)piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one);deuterio(fluoro)methane;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.

Molecular Properties

• Compound Name: bis(4-[4-[[4-(2-aminoacetyl)piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one);deuterio(fluoro)methane;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
• PubChem CID: 159648406
• Molecular Formula: C88H105FN18O15
• Molecular Weight: 1674.92 g/mol
• Exact Mass: 1673.81
• IUPAC Name: bis(4-[4-[[4-(2-aminoacetyl)piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one);deuterio(fluoro)methane;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)CN)CC3)cc2)c(O)cc1O.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)CN)CC3)cc2)c(O)cc1O.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCNCC3)cc2)c(O)cc1O.O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21.[2H]CF
• InChI: InChI=1S/2C24H30N6O4.C22H27N5O3.C17H15NO4.CH3F/c2*1-15(2)18-11-19(21(32)12-20(18)31)23-26-27-24(34)30(23)17-5-3-16(4-6-17)14-28-7-9-29(10-8-28)22(33)13-25;1-14(2)17-11-18(20(29)12-19(17)28)21-24-25-22(30)27(21)16-5-3-15(4-6-16)13-26-9-7-23-8-10-26;19-16(20)9-18-17(21)22-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;1-2/h2*3-6,11-12,15,31-32H,7-10,13-14,25H2,1-2H3,(H,27,34);3-6,11-12,14,23,28-29H,7-10,13H2,1-2H3,(H,25,30);1-8,15H,9-10H2,(H,18,21)(H,19,20);1H3/i;;;;1D
• InChIKey: MRGCTIJXMHAHJP-KBJZJHATSA-N
• XLogP: 8.09
• TPSA: 463.46 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1674.92
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of bis(4-[4-[[4-(2-aminoacetyl)piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one);deuterio(fluoro)methane;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?

The IUPAC name of bis(4-[4-[[4-(2-aminoacetyl)piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one);deuterio(fluoro)methane;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (CID 159648406) is bis(4-[4-[[4-(2-aminoacetyl)piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one);deuterio(fluoro)methane;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.

What is the SMILES notation for bis(4-[4-[[4-(2-aminoacetyl)piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one);deuterio(fluoro)methane;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?

The canonical SMILES for bis(4-[4-[[4-(2-aminoacetyl)piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one);deuterio(fluoro)methane;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)CN)CC3)cc2)c(O)cc1O.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)CN)CC3)cc2)c(O)cc1O.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCNCC3)cc2)c(O)cc1O.O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21.[2H]CF.

What is the InChIKey of bis(4-[4-[[4-(2-aminoacetyl)piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one);deuterio(fluoro)methane;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?

The InChIKey is MRGCTIJXMHAHJP-KBJZJHATSA-N. The full InChI is InChI=1S/2C24H30N6O4.C22H27N5O3.C17H15NO4.CH3F/c2*1-15(2)18-11-19(21(32)12-20(18)31)23-26-27-24(34)30(23)17-5-3-16(4-6-17)14-28-7-9-29(10-8-28)22(33)13-25;1-14(2)17-11-18(20(29)12-19(17)28)21-24-25-22(30)27(21)16-5-3-15(4-6-16)13-26-9-7-23-8-10-26;19-16(20)9-18-17(21)22-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;1-2/h2*3-6,11-12,15,31-32H,7-10,13-14,25H2,1-2H3,(H,27,34);3-6,11-12,14,23,28-29H,7-10,13H2,1-2H3,(H,25,30);1-8,15H,9-10H2,(H,18,21)(H,19,20);1H3/i;;;;1D.

What are the key properties of bis(4-[4-[[4-(2-aminoacetyl)piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one);deuterio(fluoro)methane;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?

bis(4-[4-[[4-(2-aminoacetyl)piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one);deuterio(fluoro)methane;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid has a molecular weight of 1674.92 g/mol, XLogP of 8.09, 21 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[4-[[4-(2-aminoacetyl)piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one);deuterio(fluoro)methane;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 159648406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).