tert-butyl N-[[3-[2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonane-7-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate

C37H53N7O6 — CID 175862878

IUPACtert-butyl N-[[3-[2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonane-7-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1C2CN(CCc3ccc(-n4ccc(NC(=O)N5CCC6(CC5)CC(NC(=O)OC(C)(C)C)C6)nc4=O)cc3)CC12
InChIInChI=1S/C37H53N7O6/c1-35(2,3)49-33(47)38-21-27-28-22-42(23-29(27)28)15-11-24-7-9-26(10-8-24)44-16-12-30(41-32(44)46)40-31(45)43-17-13-37(14-18-43)19-25(20-37)39-34(48)50-36(4,5)6/h7-10,12,16,25,27-29H,11,13-15,17-23H2,1-6H3,(H,38,47)(H,39,48)(H,40,41,45,46)
InChIKeyDQWXNJYTMHVBQJ-UHFFFAOYSA-N
MW691.87 g/mol
LogP4.78
Rot. Bonds8

About tert-butyl N-[[3-[2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonane-7-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate

tert-butyl N-[[3-[2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonane-7-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate (PubChem CID 175862878) has the molecular formula C37H53N7O6 and a molecular weight of 691.87 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonane-7-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonane-7-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
PubChem CID175862878
Molecular FormulaC37H53N7O6
Molecular Weight691.87 g/mol
Exact Mass691.41
IUPAC Nametert-butyl N-[[3-[2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonane-7-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1C2CN(CCc3ccc(-n4ccc(NC(=O)N5CCC6(CC5)CC(NC(=O)OC(C)(C)C)C6)nc4=O)cc3)CC12
InChIInChI=1S/C37H53N7O6/c1-35(2,3)49-33(47)38-21-27-28-22-42(23-29(27)28)15-11-24-7-9-26(10-8-24)44-16-12-30(41-32(44)46)40-31(45)43-17-13-37(14-18-43)19-25(20-37)39-34(48)50-36(4,5)6/h7-10,12,16,25,27-29H,11,13-15,17-23H2,1-6H3,(H,38,47)(H,39,48)(H,40,41,45,46)
InChIKeyDQWXNJYTMHVBQJ-UHFFFAOYSA-N
XLogP4.78
TPSA147.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.87
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[3-[2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonane-7-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[(1R,5S)-3-[1-[4-[4-[[4-(2-amino-2-methylpropanoyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
CID 167383280
N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxamide;hydrochloride
CID 175862917
[2-methyl-4-[4-[[1-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-4-oxobutan-2-yl]carbamic acid
CID 154997670
tert-butyl N-[2-methyl-1-[4-[[1-[4-[2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 162516524
tert-butyl N-[1-[[4-[4-[[(3R)-3-methylpiperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate
CID 154652547
N-[1-[4-[2-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650335
N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxamide
CID 154650178
N-[1-[4-[2-(2-amino-7-azaspiro[3.5]nonan-7-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 155006405
tert-butyl N-[1-[[4-[4-[[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate
CID 154652290
N-[1-[4-[2-[(2-amino-7-azaspiro[3.5]nonan-7-yl)amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 167383440
tert-butyl N-[2-methyl-1-[4-[[1-[4-[[[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 154652666
tert-butyl N-[2-methyl-1-[4-[[1-[4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 162516605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonane-7-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonane-7-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate (CID 175862878) is tert-butyl N-[[3-[2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonane-7-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonane-7-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonane-7-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1C2CN(CCc3ccc(-n4ccc(NC(=O)N5CCC6(CC5)CC(NC(=O)OC(C)(C)C)C6)nc4=O)cc3)CC12.
What is the InChIKey of tert-butyl N-[[3-[2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonane-7-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate?
The InChIKey is DQWXNJYTMHVBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N7O6/c1-35(2,3)49-33(47)38-21-27-28-22-42(23-29(27)28)15-11-24-7-9-26(10-8-24)44-16-12-30(41-32(44)46)40-31(45)43-17-13-37(14-18-43)19-25(20-37)39-34(48)50-36(4,5)6/h7-10,12,16,25,27-29H,11,13-15,17-23H2,1-6H3,(H,38,47)(H,39,48)(H,40,41,45,46).
What are the key properties of tert-butyl N-[[3-[2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonane-7-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate?
tert-butyl N-[[3-[2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonane-7-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate has a molecular weight of 691.87 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonane-7-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate is sourced from PubChem (CID 175862878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).