tert-butyl N-[[4-[2-[[3-[4-[4-methyl-6-[(2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]amino]-2-oxoethyl]cyclohexyl]methyl]carbamate

C42H52N8O7 — CID 123941420

IUPACtert-butyl N-[[4-[2-[[3-[4-[4-methyl-6-[(2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]amino]-2-oxoethyl]cyclohexyl]methyl]carbamate
SMILESCc1cc(C(=O)NC2CCCNC2=O)ncc1-c1ccc(CC(NC(=O)CC2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)cc1
InChIInChI=1S/C42H52N8O7/c1-24-18-34(39(54)48-32-6-5-17-43-38(32)53)44-23-31(24)28-13-11-25(12-14-28)19-35(40(55)46-29-15-16-30-33(21-29)49-50-37(30)52)47-36(51)20-26-7-9-27(10-8-26)22-45-41(56)57-42(2,3)4/h11-16,18,21,23,26-27,32,35H,5-10,17,19-20,22H2,1-4H3,(H,43,53)(H,45,56)(H,46,55)(H,47,51)(H,48,54)(H2,49,50,52)
InChIKeyLXMFZYUZWKRGLH-UHFFFAOYSA-N
MW780.93 g/mol
LogP4.62
Rot. Bonds12

About tert-butyl N-[[4-[2-[[3-[4-[4-methyl-6-[(2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]amino]-2-oxoethyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[2-[[3-[4-[4-methyl-6-[(2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]amino]-2-oxoethyl]cyclohexyl]methyl]carbamate (PubChem CID 123941420) has the molecular formula C42H52N8O7 and a molecular weight of 780.93 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[[3-[4-[4-methyl-6-[(2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]amino]-2-oxoethyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-[[3-[4-[4-methyl-6-[(2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]amino]-2-oxoethyl]cyclohexyl]methyl]carbamate
PubChem CID123941420
Molecular FormulaC42H52N8O7
Molecular Weight780.93 g/mol
Exact Mass780.40
IUPAC Nametert-butyl N-[[4-[2-[[3-[4-[4-methyl-6-[(2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]amino]-2-oxoethyl]cyclohexyl]methyl]carbamate
SMILESCc1cc(C(=O)NC2CCCNC2=O)ncc1-c1ccc(CC(NC(=O)CC2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)cc1
InChIInChI=1S/C42H52N8O7/c1-24-18-34(39(54)48-32-6-5-17-43-38(32)53)44-23-31(24)28-13-11-25(12-14-28)19-35(40(55)46-29-15-16-30-33(21-29)49-50-37(30)52)47-36(51)20-26-7-9-27(10-8-26)22-45-41(56)57-42(2,3)4/h11-16,18,21,23,26-27,32,35H,5-10,17,19-20,22H2,1-4H3,(H,43,53)(H,45,56)(H,46,55)(H,47,51)(H,48,54)(H2,49,50,52)
InChIKeyLXMFZYUZWKRGLH-UHFFFAOYSA-N
XLogP4.62
TPSA216.27 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.93
LogP ≤ 54.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[4-[2-[[3-[4-[4-methyl-6-[(2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]amino]-2-oxoethyl]cyclohexyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[[3-[4-[4-methyl-6-[(2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]amino]-2-oxoethyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[2-[[3-[4-[4-methyl-6-[(2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]amino]-2-oxoethyl]cyclohexyl]methyl]carbamate (CID 123941420) is tert-butyl N-[[4-[2-[[3-[4-[4-methyl-6-[(2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]amino]-2-oxoethyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-[[3-[4-[4-methyl-6-[(2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]amino]-2-oxoethyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-[[3-[4-[4-methyl-6-[(2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]amino]-2-oxoethyl]cyclohexyl]methyl]carbamate is Cc1cc(C(=O)NC2CCCNC2=O)ncc1-c1ccc(CC(NC(=O)CC2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc3c(=O)[nH][nH]c3c2)cc1.
What is the InChIKey of tert-butyl N-[[4-[2-[[3-[4-[4-methyl-6-[(2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]amino]-2-oxoethyl]cyclohexyl]methyl]carbamate?
The InChIKey is LXMFZYUZWKRGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N8O7/c1-24-18-34(39(54)48-32-6-5-17-43-38(32)53)44-23-31(24)28-13-11-25(12-14-28)19-35(40(55)46-29-15-16-30-33(21-29)49-50-37(30)52)47-36(51)20-26-7-9-27(10-8-26)22-45-41(56)57-42(2,3)4/h11-16,18,21,23,26-27,32,35H,5-10,17,19-20,22H2,1-4H3,(H,43,53)(H,45,56)(H,46,55)(H,47,51)(H,48,54)(H2,49,50,52).
What are the key properties of tert-butyl N-[[4-[2-[[3-[4-[4-methyl-6-[(2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]amino]-2-oxoethyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[2-[[3-[4-[4-methyl-6-[(2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]amino]-2-oxoethyl]cyclohexyl]methyl]carbamate has a molecular weight of 780.93 g/mol, XLogP of 4.62, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-[[3-[4-[4-methyl-6-[(2-oxopiperidin-3-yl)carbamoyl]-3-pyridinyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]amino]-2-oxoethyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 123941420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).