tert-butyl N-[(3R,5S)-1-[4-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phthalazin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]phthalazin-1-yl]piperidine-3,5-diamine;1,4-dichlorophthalazine;methanol

C80H125Cl2N21O13 — CID 159399649

About tert-butyl N-[(3R,5S)-1-[4-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phthalazin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]phthalazin-1-yl]piperidine-3,5-diamine;1,4-dichlorophthalazine;methanol

tert-butyl N-[(3R,5S)-1-[4-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phthalazin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]phthalazin-1-yl]piperidine-3,5-diamine;1,4-dichlorophthalazine;methanol (PubChem CID 159399649) has the molecular formula C80H125Cl2N21O13 and a molecular weight of 1659.92 g/mol. Its IUPAC name is tert-butyl N-[(3R,5S)-1-[4-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phthalazin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]phthalazin-1-yl]piperidine-3,5-diamine;1,4-dichlorophthalazine;methanol.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,5S)-1-[4-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phthalazin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]phthalazin-1-yl]piperidine-3,5-diamine;1,4-dichlorophthalazine;methanol
• PubChem CID: 159399649
• Molecular Formula: C80H125Cl2N21O13
• Molecular Weight: 1659.92 g/mol
• Exact Mass: 1657.91
• IUPAC Name: tert-butyl N-[(3R,5S)-1-[4-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phthalazin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]phthalazin-1-yl]piperidine-3,5-diamine;1,4-dichlorophthalazine;methanol
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CNC[C@H](NC(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2nnc(N3C[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C3)c3ccccc23)C1.CO.Clc1nnc(Cl)c2ccccc12.N[C@@H]1C[C@H](N)CN(c2nnc(N3C[C@H](N)C[C@H](N)C3)c3ccccc23)C1
• InChI: InChI=1S/C38H60N8O8.C18H28N8.C15H29N3O4.C8H4Cl2N2.CH4O/c1-35(2,3)51-31(47)39-23-17-24(40-32(48)52-36(4,5)6)20-45(19-23)29-27-15-13-14-16-28(27)30(44-43-29)46-21-25(41-33(49)53-37(7,8)9)18-26(22-46)42-34(50)54-38(10,11)12;19-11-5-12(20)8-25(7-11)17-15-3-1-2-4-16(15)18(24-23-17)26-9-13(21)6-14(22)10-26;1-14(2,3)21-12(19)17-10-7-11(9-16-8-10)18-13(20)22-15(4,5)6;9-7-5-3-1-2-4-6(5)8(10)12-11-7;1-2/h13-16,23-26H,17-22H2,1-12H3,(H,39,47)(H,40,48)(H,41,49)(H,42,50);1-4,11-14H,5-10,19-22H2;10-11,16H,7-9H2,1-6H3,(H,17,19)(H,18,20);1-4H;2H,1H3/t23-,24+,25-,26+;11-,12+,13-,14+;10-,11+
• InChIKey: LNEFKRGUUZDIOF-ZQQLXQATSA-N
• XLogP: 9.29
• TPSA: 456.62 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 10
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1659.92
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5S)-1-[4-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phthalazin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]phthalazin-1-yl]piperidine-3,5-diamine;1,4-dichlorophthalazine;methanol?

The IUPAC name of tert-butyl N-[(3R,5S)-1-[4-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phthalazin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]phthalazin-1-yl]piperidine-3,5-diamine;1,4-dichlorophthalazine;methanol (CID 159399649) is tert-butyl N-[(3R,5S)-1-[4-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phthalazin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]phthalazin-1-yl]piperidine-3,5-diamine;1,4-dichlorophthalazine;methanol.

What is the SMILES notation for tert-butyl N-[(3R,5S)-1-[4-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phthalazin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]phthalazin-1-yl]piperidine-3,5-diamine;1,4-dichlorophthalazine;methanol?

The canonical SMILES for tert-butyl N-[(3R,5S)-1-[4-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phthalazin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]phthalazin-1-yl]piperidine-3,5-diamine;1,4-dichlorophthalazine;methanol is CC(C)(C)OC(=O)N[C@@H]1CNC[C@H](NC(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2nnc(N3C[C@H](NC(=O)OC(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C3)c3ccccc23)C1.CO.Clc1nnc(Cl)c2ccccc12.N[C@@H]1C[C@H](N)CN(c2nnc(N3C[C@H](N)C[C@H](N)C3)c3ccccc23)C1.

What is the InChIKey of tert-butyl N-[(3R,5S)-1-[4-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phthalazin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]phthalazin-1-yl]piperidine-3,5-diamine;1,4-dichlorophthalazine;methanol?

The InChIKey is LNEFKRGUUZDIOF-ZQQLXQATSA-N. The full InChI is InChI=1S/C38H60N8O8.C18H28N8.C15H29N3O4.C8H4Cl2N2.CH4O/c1-35(2,3)51-31(47)39-23-17-24(40-32(48)52-36(4,5)6)20-45(19-23)29-27-15-13-14-16-28(27)30(44-43-29)46-21-25(41-33(49)53-37(7,8)9)18-26(22-46)42-34(50)54-38(10,11)12;19-11-5-12(20)8-25(7-11)17-15-3-1-2-4-16(15)18(24-23-17)26-9-13(21)6-14(22)10-26;1-14(2,3)21-12(19)17-10-7-11(9-16-8-10)18-13(20)22-15(4,5)6;9-7-5-3-1-2-4-6(5)8(10)12-11-7;1-2/h13-16,23-26H,17-22H2,1-12H3,(H,39,47)(H,40,48)(H,41,49)(H,42,50);1-4,11-14H,5-10,19-22H2;10-11,16H,7-9H2,1-6H3,(H,17,19)(H,18,20);1-4H;2H,1H3/t23-,24+,25-,26+;11-,12+,13-,14+;10-,11+;;.

What are the key properties of tert-butyl N-[(3R,5S)-1-[4-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phthalazin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]phthalazin-1-yl]piperidine-3,5-diamine;1,4-dichlorophthalazine;methanol?

tert-butyl N-[(3R,5S)-1-[4-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phthalazin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]phthalazin-1-yl]piperidine-3,5-diamine;1,4-dichlorophthalazine;methanol has a molecular weight of 1659.92 g/mol, XLogP of 9.29, 10 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,5S)-1-[4-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phthalazin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate;(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]phthalazin-1-yl]piperidine-3,5-diamine;1,4-dichlorophthalazine;methanol is sourced from PubChem (CID 159399649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).