(2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) acetate

C61H79N15O13 — CID 161212209

About (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) acetate

(2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) acetate (PubChem CID 161212209) has the molecular formula C61H79N15O13 and a molecular weight of 1230.39 g/mol. Its IUPAC name is (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) acetate.

Molecular Properties

• Compound Name: (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) acetate
• PubChem CID: 161212209
• Molecular Formula: C61H79N15O13
• Molecular Weight: 1230.39 g/mol
• Exact Mass: 1229.60
• IUPAC Name: (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) acetate
• SMILES: CC(=O)Oc1ccc([N+](=O)[O-])cc1.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCNCC3)cc2)c(O)cc1O.CC[C@H](N)C(N)=O.CC[C@H](NC(=O)N1CCN(Cc2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2)CC1)C(N)=O
• InChI: InChI=1S/C27H35N7O5.C22H27N5O3.C8H7NO4.C4H10N2O/c1-4-21(24(28)37)29-26(38)33-11-9-32(10-12-33)15-17-5-7-18(8-6-17)34-25(30-31-27(34)39)20-13-19(16(2)3)22(35)14-23(20)36;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;1-6(10)13-8-4-2-7(3-5-8)9(11)12;1-2-3(5)4(6)7/h5-8,13-14,16,21,35-36H,4,9-12,15H2,1-3H3,(H2,28,37)(H,29,38)(H,31,39);3-6,11-12,14,23,28-29H,7-10,13H2,1-2H3,(H,25,30);2-5H,1H3;3H,2,5H2,1H3,(H2,6,7)/t21-;;;3-/m0..0/s1
• InChIKey: UWJSKXBYHFSMMA-WENKGMPSSA-N
• XLogP: 4.75
• TPSA: 414.77 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1230.39
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) acetate?

The IUPAC name of (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) acetate (CID 161212209) is (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) acetate.

What is the SMILES notation for (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) acetate?

The canonical SMILES for (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) acetate is CC(=O)Oc1ccc([N+](=O)[O-])cc1.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCNCC3)cc2)c(O)cc1O.CC[C@H](N)C(N)=O.CC[C@H](NC(=O)N1CCN(Cc2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2)CC1)C(N)=O.

What is the InChIKey of (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) acetate?

The InChIKey is UWJSKXBYHFSMMA-WENKGMPSSA-N. The full InChI is InChI=1S/C27H35N7O5.C22H27N5O3.C8H7NO4.C4H10N2O/c1-4-21(24(28)37)29-26(38)33-11-9-32(10-12-33)15-17-5-7-18(8-6-17)34-25(30-31-27(34)39)20-13-19(16(2)3)22(35)14-23(20)36;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;1-6(10)13-8-4-2-7(3-5-8)9(11)12;1-2-3(5)4(6)7/h5-8,13-14,16,21,35-36H,4,9-12,15H2,1-3H3,(H2,28,37)(H,29,38)(H,31,39);3-6,11-12,14,23,28-29H,7-10,13H2,1-2H3,(H,25,30);2-5H,1H3;3H,2,5H2,1H3,(H2,6,7)/t21-;;;3-/m0..0/s1.

What are the key properties of (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) acetate?

(2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) acetate has a molecular weight of 1230.39 g/mol, XLogP of 4.75, 17 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) acetate is sourced from PubChem (CID 161212209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).