(2S,4R)-1-[(2S)-2-[[7-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C57H72N12O5S — CID 163401650

IUPAC(2S,4R)-1-[(2S)-2-[[7-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CC3(CCC(N4CCC(c5cnc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)nc5)CC4)CC3)C2)C(C)(C)C)cc1
InChIInChI=1S/C57H72N12O5S/c1-34-49(75-33-62-34)37-11-9-35(10-12-37)27-59-53(73)47-23-43(70)32-68(47)54(74)50(56(2,3)4)63-52(72)38-25-57(26-38)19-15-40(16-20-57)66-21-17-36(18-22-66)39-28-60-55(61-29-39)69-41-13-14-42(69)31-67(30-41)46-24-45(64-65-51(46)58)44-7-5-6-8-48(44)71/h5-12,24,28-29,33,36,38,40-43,47,50,70-71H,13-23,25-27,30-32H2,1-4H3,(H2,58,65)(H,59,73)(H,63,72)/t38?,40?,41?,42?,43-,47+,50-,57?/m1/s1
InChIKeyFAAGVFKOTMTQQG-LCKBXQIASA-N
MW1037.35 g/mol
LogP6.84
Rot. Bonds12

About (2S,4R)-1-[(2S)-2-[[7-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[7-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 163401650) has the molecular formula C57H72N12O5S and a molecular weight of 1037.35 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[7-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[7-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID163401650
Molecular FormulaC57H72N12O5S
Molecular Weight1037.35 g/mol
Exact Mass1036.55
IUPAC Name(2S,4R)-1-[(2S)-2-[[7-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CC3(CCC(N4CCC(c5cnc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)nc5)CC4)CC3)C2)C(C)(C)C)cc1
InChIInChI=1S/C57H72N12O5S/c1-34-49(75-33-62-34)37-11-9-35(10-12-37)27-59-53(73)47-23-43(70)32-68(47)54(74)50(56(2,3)4)63-52(72)38-25-57(26-38)19-15-40(16-20-57)66-21-17-36(18-22-66)39-28-60-55(61-29-39)69-41-13-14-42(69)31-67(30-41)46-24-45(64-65-51(46)58)44-7-5-6-8-48(44)71/h5-12,24,28-29,33,36,38,40-43,47,50,70-71H,13-23,25-27,30-32H2,1-4H3,(H2,58,65)(H,59,73)(H,63,72)/t38?,40?,41?,42?,43-,47+,50-,57?/m1/s1
InChIKeyFAAGVFKOTMTQQG-LCKBXQIASA-N
XLogP6.84
TPSA219.16 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.35
LogP ≤ 56.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze (2S,4R)-1-[(2S)-2-[[7-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[7-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[7-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 163401650) is (2S,4R)-1-[(2S)-2-[[7-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[7-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[7-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CC3(CCC(N4CCC(c5cnc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)nc5)CC4)CC3)C2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[7-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is FAAGVFKOTMTQQG-LCKBXQIASA-N. The full InChI is InChI=1S/C57H72N12O5S/c1-34-49(75-33-62-34)37-11-9-35(10-12-37)27-59-53(73)47-23-43(70)32-68(47)54(74)50(56(2,3)4)63-52(72)38-25-57(26-38)19-15-40(16-20-57)66-21-17-36(18-22-66)39-28-60-55(61-29-39)69-41-13-14-42(69)31-67(30-41)46-24-45(64-65-51(46)58)44-7-5-6-8-48(44)71/h5-12,24,28-29,33,36,38,40-43,47,50,70-71H,13-23,25-27,30-32H2,1-4H3,(H2,58,65)(H,59,73)(H,63,72)/t38?,40?,41?,42?,43-,47+,50-,57?/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[7-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[7-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1037.35 g/mol, XLogP of 6.84, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[7-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-2-carbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163401650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).