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

C35H52N8O7 — CID 154652666

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](NCc2ccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC4)nc3=O)cc2)C1
InChIInChI=1S/C35H52N8O7/c1-33(2,3)49-31(47)37-25-12-11-24(21-25)36-22-23-9-13-26(14-10-23)43-16-15-27(39-30(43)46)38-29(45)42-19-17-41(18-20-42)28(44)35(7,8)40-32(48)50-34(4,5)6/h9-10,13-16,24-25,36H,11-12,17-22H2,1-8H3,(H,37,47)(H,40,48)(H,38,39,45,46)/t24-,25+/m0/s1
InChIKeyLYKSMNOQDGVPPQ-LOSJGSFVSA-N
MW696.85 g/mol
LogP3.75
Rot. Bonds8

About 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

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 (PubChem CID 154652666) has the molecular formula C35H52N8O7 and a molecular weight of 696.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID154652666
Molecular FormulaC35H52N8O7
Molecular Weight696.85 g/mol
Exact Mass696.40
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](NCc2ccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC4)nc3=O)cc2)C1
InChIInChI=1S/C35H52N8O7/c1-33(2,3)49-31(47)37-25-12-11-24(21-25)36-22-23-9-13-26(14-10-23)43-16-15-27(39-30(43)46)38-29(45)42-19-17-41(18-20-42)28(44)35(7,8)40-32(48)50-34(4,5)6/h9-10,13-16,24-25,36H,11-12,17-22H2,1-8H3,(H,37,47)(H,40,48)(H,38,39,45,46)/t24-,25+/m0/s1
InChIKeyLYKSMNOQDGVPPQ-LOSJGSFVSA-N
XLogP3.75
TPSA176.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.85
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

[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-[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
N-[1-[4-[[[(1R)-3-aminocyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 155008591
[(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
N-[1-[4-[[(4-amino-3-methoxycyclohexyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154651120
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-[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
N-[1-[4-[[[(3R)-3-aminocyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154651719
tert-butyl (2R,4S)-2-tert-butyl-4-methyl-4-[4-[[1-[4-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazine-1-carbonyl]-1,3-oxazolidine-3-carboxylate
CID 154651250
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-[(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
tert-butyl N-[2-methyl-1-[4-[[1-[3-methyl-4-(2-oxoethyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 154650657

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H]1CC[C@H](NCc2ccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC4)nc3=O)cc2)C1.
What is the InChIKey of 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?
The InChIKey is LYKSMNOQDGVPPQ-LOSJGSFVSA-N. The full InChI is InChI=1S/C35H52N8O7/c1-33(2,3)49-31(47)37-25-12-11-24(21-25)36-22-23-9-13-26(14-10-23)43-16-15-27(39-30(43)46)38-29(45)42-19-17-41(18-20-42)28(44)35(7,8)40-32(48)50-34(4,5)6/h9-10,13-16,24-25,36H,11-12,17-22H2,1-8H3,(H,37,47)(H,40,48)(H,38,39,45,46)/t24-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 696.85 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154652666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).