tert-butyl N-[4-[[ethyl-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]amino]methyl]cyclohexyl]carbamate

C39H60N8O7 — CID 154652107

IUPACtert-butyl N-[4-[[ethyl-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]amino]methyl]cyclohexyl]carbamate
SMILESCCN(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC3)nc2=O)cc1)CC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C39H60N8O7/c1-10-44(25-27-11-15-29(16-12-27)40-35(51)53-37(2,3)4)26-28-13-17-30(18-14-28)47-20-19-31(42-34(47)50)41-33(49)46-23-21-45(22-24-46)32(48)39(8,9)43-36(52)54-38(5,6)7/h13-14,17-20,27,29H,10-12,15-16,21-26H2,1-9H3,(H,40,51)(H,43,52)(H,41,42,49,50)
InChIKeyWJXFBVHDHVLAEZ-UHFFFAOYSA-N
MW752.96 g/mol
LogP5.12
Rot. Bonds10

About tert-butyl N-[4-[[ethyl-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]amino]methyl]cyclohexyl]carbamate

tert-butyl N-[4-[[ethyl-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]amino]methyl]cyclohexyl]carbamate (PubChem CID 154652107) has the molecular formula C39H60N8O7 and a molecular weight of 752.96 g/mol. Its IUPAC name is tert-butyl N-[4-[[ethyl-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]amino]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[ethyl-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]amino]methyl]cyclohexyl]carbamate
PubChem CID154652107
Molecular FormulaC39H60N8O7
Molecular Weight752.96 g/mol
Exact Mass752.46
IUPAC Nametert-butyl N-[4-[[ethyl-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]amino]methyl]cyclohexyl]carbamate
SMILESCCN(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC3)nc2=O)cc1)CC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C39H60N8O7/c1-10-44(25-27-11-15-29(16-12-27)40-35(51)53-37(2,3)4)26-28-13-17-30(18-14-28)47-20-19-31(42-34(47)50)41-33(49)46-23-21-45(22-24-46)32(48)39(8,9)43-36(52)54-38(5,6)7/h13-14,17-20,27,29H,10-12,15-16,21-26H2,1-9H3,(H,40,51)(H,43,52)(H,41,42,49,50)
InChIKeyWJXFBVHDHVLAEZ-UHFFFAOYSA-N
XLogP5.12
TPSA167.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[4-[[ethyl-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]amino]methyl]cyclohexyl]carbamate with MolForge

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Related Compounds

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
[(2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]azepan-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 154997913
[2-methyl-4-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methylamino]cyclohexyl]carbamic acid
CID 154997858
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-[[1-[4-[(2-amino-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 154998712
[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-[(3R)-3-methyl-4-[[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 162516542
tert-butyl N-[1-[4-[[1-[3-fluoro-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 154650251
tert-butyl N-[1-[[4-[4-[[(3R)-3-methylpiperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]piperidin-4-yl]carbamate
CID 154652547
tert-butyl N-[(1R,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 162516520
tert-butyl N-[1-[4-[[1-[4-(hydroxymethyl)cyclohexen-1-yl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 168971240
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-[4-[[ethyl-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]amino]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[ethyl-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]amino]methyl]cyclohexyl]carbamate (CID 154652107) is tert-butyl N-[4-[[ethyl-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]amino]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[ethyl-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]amino]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[ethyl-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]amino]methyl]cyclohexyl]carbamate is CCN(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC3)nc2=O)cc1)CC1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[[ethyl-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]amino]methyl]cyclohexyl]carbamate?
The InChIKey is WJXFBVHDHVLAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60N8O7/c1-10-44(25-27-11-15-29(16-12-27)40-35(51)53-37(2,3)4)26-28-13-17-30(18-14-28)47-20-19-31(42-34(47)50)41-33(49)46-23-21-45(22-24-46)32(48)39(8,9)43-36(52)54-38(5,6)7/h13-14,17-20,27,29H,10-12,15-16,21-26H2,1-9H3,(H,40,51)(H,43,52)(H,41,42,49,50).
What are the key properties of tert-butyl N-[4-[[ethyl-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]amino]methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[ethyl-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]amino]methyl]cyclohexyl]carbamate has a molecular weight of 752.96 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[ethyl-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]amino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 154652107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).