2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propyl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate

C103H134N32O12 — CID 159184431

About 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propyl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate

2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propyl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate (PubChem CID 159184431) has the molecular formula C103H134N32O12 and a molecular weight of 2012.42 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propyl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propyl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate
• PubChem CID: 159184431
• Molecular Formula: C103H134N32O12
• Molecular Weight: 2012.42 g/mol
• Exact Mass: 2011.09
• IUPAC Name: 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propyl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate
• SMILES: CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)OC(C)C)cc4)n3)ccn2)C[C@@H]1C.CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)OCC(C)(C)C)cc4)n3)ccn2)C[C@@H]1C.CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)OCC(C)C)cc4)n3)ccn2)C[C@@H]1C.CCCOC(=O)Nc1ccc(Nc2ncn(-c3ccnc(N4C[C@@H](C)N(C(C)=O)[C@@H](C)C4)c3)n2)cc1
• InChI: InChI=1S/C27H36N8O3.C26H34N8O3.2C25H32N8O3/c1-18-14-33(15-19(2)35(18)20(3)36)24-13-23(11-12-28-24)34-17-29-25(32-34)30-21-7-9-22(10-8-21)31-26(37)38-16-27(4,5)6;1-17(2)15-37-26(36)30-22-8-6-21(7-9-22)29-25-28-16-33(31-25)23-10-11-27-24(12-23)32-13-18(3)34(20(5)35)19(4)14-32;1-16(2)36-25(35)29-21-8-6-20(7-9-21)28-24-27-15-32(30-24)22-10-11-26-23(12-22)31-13-17(3)33(19(5)34)18(4)14-31;1-5-12-36-25(35)29-21-8-6-20(7-9-21)28-24-27-16-32(30-24)22-10-11-26-23(13-22)31-14-17(2)33(19(4)34)18(3)15-31/h7-13,17-19H,14-16H2,1-6H3,(H,30,32)(H,31,37);6-12,16-19H,13-15H2,1-5H3,(H,29,31)(H,30,36);6-12,15-18H,13-14H2,1-5H3,(H,28,30)(H,29,35);6-11,13,16-18H,5,12,14-15H2,1-4H3,(H,28,30)(H,29,35)/t2*18-,19+;2*17-,18+
• InChIKey: KNHOMQRANFFOMT-DECFVTKESA-N
• XLogP: 16.12
• TPSA: 470.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2012.42
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propyl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate?

The IUPAC name of 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propyl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate (CID 159184431) is 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propyl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate.

What is the SMILES notation for 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propyl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate?

The canonical SMILES for 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propyl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate is CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)OC(C)C)cc4)n3)ccn2)C[C@@H]1C.CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)OCC(C)(C)C)cc4)n3)ccn2)C[C@@H]1C.CC(=O)N1[C@H](C)CN(c2cc(-n3cnc(Nc4ccc(NC(=O)OCC(C)C)cc4)n3)ccn2)C[C@@H]1C.CCCOC(=O)Nc1ccc(Nc2ncn(-c3ccnc(N4C[C@@H](C)N(C(C)=O)[C@@H](C)C4)c3)n2)cc1.

What is the InChIKey of 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propyl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate?

The InChIKey is KNHOMQRANFFOMT-DECFVTKESA-N. The full InChI is InChI=1S/C27H36N8O3.C26H34N8O3.2C25H32N8O3/c1-18-14-33(15-19(2)35(18)20(3)36)24-13-23(11-12-28-24)34-17-29-25(32-34)30-21-7-9-22(10-8-21)31-26(37)38-16-27(4,5)6;1-17(2)15-37-26(36)30-22-8-6-21(7-9-22)29-25-28-16-33(31-25)23-10-11-27-24(12-23)32-13-18(3)34(20(5)35)19(4)14-32;1-16(2)36-25(35)29-21-8-6-20(7-9-21)28-24-27-15-32(30-24)22-10-11-26-23(12-22)31-13-17(3)33(19(5)34)18(4)14-31;1-5-12-36-25(35)29-21-8-6-20(7-9-21)28-24-27-16-32(30-24)22-10-11-26-23(13-22)31-14-17(2)33(19(4)34)18(3)15-31/h7-13,17-19H,14-16H2,1-6H3,(H,30,32)(H,31,37);6-12,16-19H,13-15H2,1-5H3,(H,29,31)(H,30,36);6-12,15-18H,13-14H2,1-5H3,(H,28,30)(H,29,35);6-11,13,16-18H,5,12,14-15H2,1-4H3,(H,28,30)(H,29,35)/t2*18-,19+;2*17-,18+.

What are the key properties of 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propyl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate?

2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propyl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate has a molecular weight of 2012.42 g/mol, XLogP of 16.12, 26 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;2-methylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propan-2-yl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate;propyl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]phenyl]carbamate is sourced from PubChem (CID 159184431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).