[(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

C39H57N9O10 — CID 154997913

IUPAC[(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
SMILESCC(C)(C)OC(=O)NC1CCCN(C(=O)[C@@H](Cc2ccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC4)nc3=O)cc2)NC(=O)O)CC1
InChIInChI=1S/C39H57N9O10/c1-37(2,3)57-35(55)40-26-10-9-17-45(18-15-26)30(49)28(41-34(53)54)24-25-11-13-27(14-12-25)48-19-16-29(43-33(48)52)42-32(51)47-22-20-46(21-23-47)31(50)39(7,8)44-36(56)58-38(4,5)6/h11-14,16,19,26,28,41H,9-10,15,17-18,20-24H2,1-8H3,(H,40,55)(H,44,56)(H,53,54)(H,42,43,51,52)/t26?,28-/m1/s1
InChIKeyFVTHTWSRDBTKEA-SVNIRARHSA-N
MW811.94 g/mol
LogP3.30
Rot. Bonds9

About [(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

[(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 (PubChem CID 154997913) has the molecular formula C39H57N9O10 and a molecular weight of 811.94 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID154997913
Molecular FormulaC39H57N9O10
Molecular Weight811.94 g/mol
Exact Mass811.42
IUPAC Name[(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
SMILESCC(C)(C)OC(=O)NC1CCCN(C(=O)[C@@H](Cc2ccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC4)nc3=O)cc2)NC(=O)O)CC1
InChIInChI=1S/C39H57N9O10/c1-37(2,3)57-35(55)40-26-10-9-17-45(18-15-26)30(49)28(41-34(53)54)24-25-11-13-27(14-12-25)48-19-16-29(43-33(48)52)42-32(51)47-22-20-46(21-23-47)31(50)39(7,8)44-36(56)58-38(4,5)6/h11-14,16,19,26,28,41H,9-10,15,17-18,20-24H2,1-8H3,(H,40,55)(H,44,56)(H,53,54)(H,42,43,51,52)/t26?,28-/m1/s1
InChIKeyFVTHTWSRDBTKEA-SVNIRARHSA-N
XLogP3.30
TPSA233.84 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.94
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

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Related Compounds

methyl (2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154651359
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
[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
[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
[1-[4-[[1-[4-(2-hydroxybutyl)phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 154998606
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-[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
N-[1-[4-[(2S)-2-amino-3-(4-aminoazepan-1-yl)-3-oxopropyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154651386
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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)OC(=O)NC1CCCN(C(=O)[C@@H](Cc2ccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC4)nc3=O)cc2)NC(=O)O)CC1.
What is the InChIKey of [(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?
The InChIKey is FVTHTWSRDBTKEA-SVNIRARHSA-N. The full InChI is InChI=1S/C39H57N9O10/c1-37(2,3)57-35(55)40-26-10-9-17-45(18-15-26)30(49)28(41-34(53)54)24-25-11-13-27(14-12-25)48-19-16-29(43-33(48)52)42-32(51)47-22-20-46(21-23-47)31(50)39(7,8)44-36(56)58-38(4,5)6/h11-14,16,19,26,28,41H,9-10,15,17-18,20-24H2,1-8H3,(H,40,55)(H,44,56)(H,53,54)(H,42,43,51,52)/t26?,28-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 811.94 g/mol, XLogP of 3.30, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 154997913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).