tert-butyl 4-[3-[[4-[(5R)-3-[3-[[4-[[(2S)-6-amino-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]hexanoyl]amino]phenyl]methoxycarbonylamino]-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate

C57H74N10O11 — CID 175922607

About tert-butyl 4-[3-[[4-[(5R)-3-[3-[[4-[[(2S)-6-amino-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]hexanoyl]amino]phenyl]methoxycarbonylamino]-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-[[4-[(5R)-3-[3-[[4-[[(2S)-6-amino-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]hexanoyl]amino]phenyl]methoxycarbonylamino]-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate (PubChem CID 175922607) has the molecular formula C57H74N10O11 and a molecular weight of 1075.28 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-[(5R)-3-[3-[[4-[[(2S)-6-amino-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]hexanoyl]amino]phenyl]methoxycarbonylamino]-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[4-[(5R)-3-[3-[[4-[[(2S)-6-amino-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]hexanoyl]amino]phenyl]methoxycarbonylamino]-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate
• PubChem CID: 175922607
• Molecular Formula: C57H74N10O11
• Molecular Weight: 1075.28 g/mol
• Exact Mass: 1074.55
• IUPAC Name: tert-butyl 4-[3-[[4-[(5R)-3-[3-[[4-[[(2S)-6-amino-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]hexanoyl]amino]phenyl]methoxycarbonylamino]-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate
• SMILES: CCOC(=O)C1(C(=O)N[C@@H](CCCCN)C(=O)Nc2ccc(COC(=O)Nc3nnc(-c4ccccc4O)cc3N3CC4CC[C@H](C3)N4c3ccnc(OC4CC(OC5CCN(C(=O)OC(C)(C)C)CC5)C4)c3)cc2)CCC1
• InChI: InChI=1S/C57H74N10O11/c1-5-74-53(71)57(23-10-24-57)52(70)61-45(12-8-9-25-58)51(69)60-37-16-14-36(15-17-37)35-75-54(72)62-50-47(32-46(63-64-50)44-11-6-7-13-48(44)68)66-33-39-18-19-40(34-66)67(39)38-20-26-59-49(29-38)77-43-30-42(31-43)76-41-21-27-65(28-22-41)55(73)78-56(2,3)4/h6-7,11,13-17,20,26,29,32,39-43,45,68H,5,8-10,12,18-19,21-25,27-28,30-31,33-35,58H2,1-4H3,(H,60,69)(H,61,70)(H,62,64,72)/t39-,40?,42?,43?,45+/m1/s1
• InChIKey: MOTKJLGQEGBQRF-MJVUMULGSA-N
• XLogP: 7.46
• TPSA: 262.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.28
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-[(5R)-3-[3-[[4-[[(2S)-6-amino-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]hexanoyl]amino]phenyl]methoxycarbonylamino]-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[4-[(5R)-3-[3-[[4-[[(2S)-6-amino-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]hexanoyl]amino]phenyl]methoxycarbonylamino]-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate (CID 175922607) is tert-butyl 4-[3-[[4-[(5R)-3-[3-[[4-[[(2S)-6-amino-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]hexanoyl]amino]phenyl]methoxycarbonylamino]-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[4-[(5R)-3-[3-[[4-[[(2S)-6-amino-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]hexanoyl]amino]phenyl]methoxycarbonylamino]-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[4-[(5R)-3-[3-[[4-[[(2S)-6-amino-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]hexanoyl]amino]phenyl]methoxycarbonylamino]-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate is CCOC(=O)C1(C(=O)N[C@@H](CCCCN)C(=O)Nc2ccc(COC(=O)Nc3nnc(-c4ccccc4O)cc3N3CC4CC[C@H](C3)N4c3ccnc(OC4CC(OC5CCN(C(=O)OC(C)(C)C)CC5)C4)c3)cc2)CCC1.

What is the InChIKey of tert-butyl 4-[3-[[4-[(5R)-3-[3-[[4-[[(2S)-6-amino-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]hexanoyl]amino]phenyl]methoxycarbonylamino]-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate?

The InChIKey is MOTKJLGQEGBQRF-MJVUMULGSA-N. The full InChI is InChI=1S/C57H74N10O11/c1-5-74-53(71)57(23-10-24-57)52(70)61-45(12-8-9-25-58)51(69)60-37-16-14-36(15-17-37)35-75-54(72)62-50-47(32-46(63-64-50)44-11-6-7-13-48(44)68)66-33-39-18-19-40(34-66)67(39)38-20-26-59-49(29-38)77-43-30-42(31-43)76-41-21-27-65(28-22-41)55(73)78-56(2,3)4/h6-7,11,13-17,20,26,29,32,39-43,45,68H,5,8-10,12,18-19,21-25,27-28,30-31,33-35,58H2,1-4H3,(H,60,69)(H,61,70)(H,62,64,72)/t39-,40?,42?,43?,45+/m1/s1.

What are the key properties of tert-butyl 4-[3-[[4-[(5R)-3-[3-[[4-[[(2S)-6-amino-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]hexanoyl]amino]phenyl]methoxycarbonylamino]-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate?

tert-butyl 4-[3-[[4-[(5R)-3-[3-[[4-[[(2S)-6-amino-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]hexanoyl]amino]phenyl]methoxycarbonylamino]-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate has a molecular weight of 1075.28 g/mol, XLogP of 7.46, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[4-[(5R)-3-[3-[[4-[[(2S)-6-amino-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]hexanoyl]amino]phenyl]methoxycarbonylamino]-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 175922607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).