2-tert-butyl-4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylic acid

C42H56N8O6S — CID 67459471

IUPAC2-tert-butyl-4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylic acid
SMILESCCCCc1nc(C(=O)Nc2ccccc2-c2nc3cc(COC4CCN(C(=O)O)C(C(C)(C)C)C4)cnc3s2)cc(N(C(=O)OC(C)(C)C)C2CCNCC2)n1
InChIInChI=1S/C42H56N8O6S/c1-8-9-14-34-45-31(23-35(48-34)50(27-15-18-43-19-16-27)40(54)56-42(5,6)7)36(51)46-30-13-11-10-12-29(30)37-47-32-21-26(24-44-38(32)57-37)25-55-28-17-20-49(39(52)53)33(22-28)41(2,3)4/h10-13,21,23-24,27-28,33,43H,8-9,14-20,22,25H2,1-7H3,(H,46,51)(H,52,53)
InChIKeySLRMSULNIROZKV-UHFFFAOYSA-N
MW801.03 g/mol
LogP8.31
Rot. Bonds11

About 2-tert-butyl-4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylic acid

2-tert-butyl-4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 67459471) has the molecular formula C42H56N8O6S and a molecular weight of 801.03 g/mol. Its IUPAC name is 2-tert-butyl-4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylic acid
PubChem CID67459471
Molecular FormulaC42H56N8O6S
Molecular Weight801.03 g/mol
Exact Mass800.40
IUPAC Name2-tert-butyl-4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylic acid
SMILESCCCCc1nc(C(=O)Nc2ccccc2-c2nc3cc(COC4CCN(C(=O)O)C(C(C)(C)C)C4)cnc3s2)cc(N(C(=O)OC(C)(C)C)C2CCNCC2)n1
InChIInChI=1S/C42H56N8O6S/c1-8-9-14-34-45-31(23-35(48-34)50(27-15-18-43-19-16-27)40(54)56-42(5,6)7)36(51)46-30-13-11-10-12-29(30)37-47-32-21-26(24-44-38(32)57-37)25-55-28-17-20-49(39(52)53)33(22-28)41(2,3)4/h10-13,21,23-24,27-28,33,43H,8-9,14-20,22,25H2,1-7H3,(H,46,51)(H,52,53)
InChIKeySLRMSULNIROZKV-UHFFFAOYSA-N
XLogP8.31
TPSA172.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.03
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-tert-butyl-4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 67459471) is 2-tert-butyl-4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylic acid is CCCCc1nc(C(=O)Nc2ccccc2-c2nc3cc(COC4CCN(C(=O)O)C(C(C)(C)C)C4)cnc3s2)cc(N(C(=O)OC(C)(C)C)C2CCNCC2)n1.
What is the InChIKey of 2-tert-butyl-4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylic acid?
The InChIKey is SLRMSULNIROZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N8O6S/c1-8-9-14-34-45-31(23-35(48-34)50(27-15-18-43-19-16-27)40(54)56-42(5,6)7)36(51)46-30-13-11-10-12-29(30)37-47-32-21-26(24-44-38(32)57-37)25-55-28-17-20-49(39(52)53)33(22-28)41(2,3)4/h10-13,21,23-24,27-28,33,43H,8-9,14-20,22,25H2,1-7H3,(H,46,51)(H,52,53).
What are the key properties of 2-tert-butyl-4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylic acid?
2-tert-butyl-4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 801.03 g/mol, XLogP of 8.31, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[2-[2-[[2-butyl-6-[(2-methylpropan-2-yl)oxycarbonyl-piperidin-4-ylamino]pyrimidine-4-carbonyl]amino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 67459471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).