ditert-butyl (2S)-2-aminooctanedioate;ditert-butyl (2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanedioate;N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)imidazole-1-carboxamide

C47H76N10O12 — CID 158159694

IUPACditert-butyl (2S)-2-aminooctanedioate;ditert-butyl (2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanedioate;N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)imidazole-1-carboxamide
SMILESCC(C)(C)OC(=O)CCCCC[C@H](N)C(=O)OC(C)(C)C.Cc1cc(=O)[nH]c(NC(=O)N[C@@H](CCCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.Cc1cc(=O)[nH]c(NC(=O)n2ccnc2)n1
InChIInChI=1S/C22H36N4O6.C16H31NO4.C9H9N5O2/c1-14-13-16(27)25-19(23-14)26-20(30)24-15(18(29)32-22(5,6)7)11-9-8-10-12-17(28)31-21(2,3)4;1-15(2,3)20-13(18)11-9-7-8-10-12(17)14(19)21-16(4,5)6;1-6-4-7(15)12-8(11-6)13-9(16)14-3-2-10-5-14/h13,15H,8-12H2,1-7H3,(H3,23,24,25,26,27,30);12H,7-11,17H2,1-6H3;2-5H,1H3,(H2,11,12,13,15,16)/t15-;12-;/m00./s1
InChIKeyFWCSQNLSLPZVOS-MNHBYHHDSA-N
MW973.18 g/mol
LogP6.50
Rot. Bonds17

About ditert-butyl (2S)-2-aminooctanedioate;ditert-butyl (2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanedioate;N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)imidazole-1-carboxamide

ditert-butyl (2S)-2-aminooctanedioate;ditert-butyl (2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanedioate;N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)imidazole-1-carboxamide (PubChem CID 158159694) has the molecular formula C47H76N10O12 and a molecular weight of 973.18 g/mol. Its IUPAC name is ditert-butyl (2S)-2-aminooctanedioate;ditert-butyl (2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanedioate;N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)imidazole-1-carboxamide.

Molecular Properties

Compound Nameditert-butyl (2S)-2-aminooctanedioate;ditert-butyl (2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanedioate;N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)imidazole-1-carboxamide
PubChem CID158159694
Molecular FormulaC47H76N10O12
Molecular Weight973.18 g/mol
Exact Mass972.56
IUPAC Nameditert-butyl (2S)-2-aminooctanedioate;ditert-butyl (2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanedioate;N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)imidazole-1-carboxamide
SMILESCC(C)(C)OC(=O)CCCCC[C@H](N)C(=O)OC(C)(C)C.Cc1cc(=O)[nH]c(NC(=O)N[C@@H](CCCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.Cc1cc(=O)[nH]c(NC(=O)n2ccnc2)n1
InChIInChI=1S/C22H36N4O6.C16H31NO4.C9H9N5O2/c1-14-13-16(27)25-19(23-14)26-20(30)24-15(18(29)32-22(5,6)7)11-9-8-10-12-17(28)31-21(2,3)4;1-15(2,3)20-13(18)11-9-7-8-10-12(17)14(19)21-16(4,5)6;1-6-4-7(15)12-8(11-6)13-9(16)14-3-2-10-5-14/h13,15H,8-12H2,1-7H3,(H3,23,24,25,26,27,30);12H,7-11,17H2,1-6H3;2-5H,1H3,(H2,11,12,13,15,16)/t15-;12-;/m00./s1
InChIKeyFWCSQNLSLPZVOS-MNHBYHHDSA-N
XLogP6.50
TPSA310.77 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500973.18
LogP ≤ 56.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ditert-butyl (2S)-2-aminooctanedioate;ditert-butyl (2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanedioate;N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)imidazole-1-carboxamide with MolForge

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Related Compounds

ditert-butyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioate
CID 137101979
tert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate
CID 161253841
tert-butyl (2S)-5-(imidazole-1-carbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10571966
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
ditert-butyl 4-[[7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 136867308
1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
CID 168721515
ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-2-amino-3-isoquinolin-6-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588033
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 157129145
ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588252
tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
CID 135285219
N-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-6-oxo-1H-pyrimidin-2-yl]imidazole-1-carboxamide
CID 135733648
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 121295139

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-aminooctanedioate;ditert-butyl (2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanedioate;N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)imidazole-1-carboxamide?
The IUPAC name of ditert-butyl (2S)-2-aminooctanedioate;ditert-butyl (2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanedioate;N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)imidazole-1-carboxamide (CID 158159694) is ditert-butyl (2S)-2-aminooctanedioate;ditert-butyl (2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanedioate;N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)imidazole-1-carboxamide.
What is the SMILES notation for ditert-butyl (2S)-2-aminooctanedioate;ditert-butyl (2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanedioate;N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)imidazole-1-carboxamide?
The canonical SMILES for ditert-butyl (2S)-2-aminooctanedioate;ditert-butyl (2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanedioate;N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)imidazole-1-carboxamide is CC(C)(C)OC(=O)CCCCC[C@H](N)C(=O)OC(C)(C)C.Cc1cc(=O)[nH]c(NC(=O)N[C@@H](CCCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.Cc1cc(=O)[nH]c(NC(=O)n2ccnc2)n1.
What is the InChIKey of ditert-butyl (2S)-2-aminooctanedioate;ditert-butyl (2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanedioate;N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)imidazole-1-carboxamide?
The InChIKey is FWCSQNLSLPZVOS-MNHBYHHDSA-N. The full InChI is InChI=1S/C22H36N4O6.C16H31NO4.C9H9N5O2/c1-14-13-16(27)25-19(23-14)26-20(30)24-15(18(29)32-22(5,6)7)11-9-8-10-12-17(28)31-21(2,3)4;1-15(2,3)20-13(18)11-9-7-8-10-12(17)14(19)21-16(4,5)6;1-6-4-7(15)12-8(11-6)13-9(16)14-3-2-10-5-14/h13,15H,8-12H2,1-7H3,(H3,23,24,25,26,27,30);12H,7-11,17H2,1-6H3;2-5H,1H3,(H2,11,12,13,15,16)/t15-;12-;/m00./s1.
What are the key properties of ditert-butyl (2S)-2-aminooctanedioate;ditert-butyl (2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanedioate;N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)imidazole-1-carboxamide?
ditert-butyl (2S)-2-aminooctanedioate;ditert-butyl (2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanedioate;N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)imidazole-1-carboxamide has a molecular weight of 973.18 g/mol, XLogP of 6.50, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-aminooctanedioate;ditert-butyl (2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanedioate;N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)imidazole-1-carboxamide is sourced from PubChem (CID 158159694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).