(2S)-1-[(2R)-2-[3-[4-[[2-[(2S)-2-[[8-[6-amino-3-(2-hydroxyphenyl)-3,4-dihydropyridazin-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C62H86N12O6S — CID 168901194

About (2S)-1-[(2R)-2-[3-[4-[[2-[(2S)-2-[[8-[6-amino-3-(2-hydroxyphenyl)-3,4-dihydropyridazin-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-[3-[4-[[2-[(2S)-2-[[8-[6-amino-3-(2-hydroxyphenyl)-3,4-dihydropyridazin-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 168901194) has the molecular formula C62H86N12O6S and a molecular weight of 1127.51 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[3-[4-[[2-[(2S)-2-[[8-[6-amino-3-(2-hydroxyphenyl)-3,4-dihydropyridazin-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-[3-[4-[[2-[(2S)-2-[[8-[6-amino-3-(2-hydroxyphenyl)-3,4-dihydropyridazin-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 168901194
• Molecular Formula: C62H86N12O6S
• Molecular Weight: 1127.51 g/mol
• Exact Mass: 1126.65
• IUPAC Name: (2S)-1-[(2R)-2-[3-[4-[[2-[(2S)-2-[[8-[6-amino-3-(2-hydroxyphenyl)-3,4-dihydropyridazin-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC5(CC4)CC(N4CCO[C@@H](CN6CCOC7(CCCN(C8=C(N)N=NC(c9ccccc9O)C8)C7)C6)C4)C5)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C62H86N12O6S/c1-41(2)56(60(77)74-22-7-10-51(74)59(76)65-42(3)45-12-14-46(15-13-45)57-43(4)64-40-81-57)54-32-55(68-80-54)71-23-16-44(17-24-71)35-69-25-19-61(20-26-69)33-47(34-61)72-28-29-78-48(37-72)36-70-27-30-79-62(38-70)18-8-21-73(39-62)52-31-50(66-67-58(52)63)49-9-5-6-11-53(49)75/h5-6,9,11-15,32,40-42,44,47-48,50-51,56,75H,7-8,10,16-31,33-39,63H2,1-4H3,(H,65,76)/t42-,48-,50?,51-,56+,62?/m0/s1
• InChIKey: KQFNPUJPRKPCSU-HVBSBKSFSA-N
• XLogP: 8.47
• TPSA: 193.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.51
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[3-[4-[[2-[(2S)-2-[[8-[6-amino-3-(2-hydroxyphenyl)-3,4-dihydropyridazin-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-2-[3-[4-[[2-[(2S)-2-[[8-[6-amino-3-(2-hydroxyphenyl)-3,4-dihydropyridazin-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 168901194) is (2S)-1-[(2R)-2-[3-[4-[[2-[(2S)-2-[[8-[6-amino-3-(2-hydroxyphenyl)-3,4-dihydropyridazin-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-2-[3-[4-[[2-[(2S)-2-[[8-[6-amino-3-(2-hydroxyphenyl)-3,4-dihydropyridazin-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-2-[3-[4-[[2-[(2S)-2-[[8-[6-amino-3-(2-hydroxyphenyl)-3,4-dihydropyridazin-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC5(CC4)CC(N4CCO[C@@H](CN6CCOC7(CCCN(C8=C(N)N=NC(c9ccccc9O)C8)C7)C6)C4)C5)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S)-1-[(2R)-2-[3-[4-[[2-[(2S)-2-[[8-[6-amino-3-(2-hydroxyphenyl)-3,4-dihydropyridazin-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is KQFNPUJPRKPCSU-HVBSBKSFSA-N. The full InChI is InChI=1S/C62H86N12O6S/c1-41(2)56(60(77)74-22-7-10-51(74)59(76)65-42(3)45-12-14-46(15-13-45)57-43(4)64-40-81-57)54-32-55(68-80-54)71-23-16-44(17-24-71)35-69-25-19-61(20-26-69)33-47(34-61)72-28-29-78-48(37-72)36-70-27-30-79-62(38-70)18-8-21-73(39-62)52-31-50(66-67-58(52)63)49-9-5-6-11-53(49)75/h5-6,9,11-15,32,40-42,44,47-48,50-51,56,75H,7-8,10,16-31,33-39,63H2,1-4H3,(H,65,76)/t42-,48-,50?,51-,56+,62?/m0/s1.

What are the key properties of (2S)-1-[(2R)-2-[3-[4-[[2-[(2S)-2-[[8-[6-amino-3-(2-hydroxyphenyl)-3,4-dihydropyridazin-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2R)-2-[3-[4-[[2-[(2S)-2-[[8-[6-amino-3-(2-hydroxyphenyl)-3,4-dihydropyridazin-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1127.51 g/mol, XLogP of 8.47, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-[3-[4-[[2-[(2S)-2-[[8-[6-amino-3-(2-hydroxyphenyl)-3,4-dihydropyridazin-5-yl]-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methyl]morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168901194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).