[2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-(3-hydroxypropoxy)-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C28H38N4O12 — CID 122690189

IUPAC[2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-(3-hydroxypropoxy)-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCOc1cc(Cc2cnc(N(C(=O)O)C(=O)OC(C)(C)C)nc2N(C(=O)O)C(=O)OC(C)(C)C)cc(OC)c1OCCCO
InChIInChI=1S/C28H38N4O12/c1-27(2,3)43-25(38)31(23(34)35)21-17(15-29-22(30-21)32(24(36)37)26(39)44-28(4,5)6)12-16-13-18(40-7)20(19(14-16)41-8)42-11-9-10-33/h13-15,33H,9-12H2,1-8H3,(H,34,35)(H,36,37)
InChIKeyHVSGGUCJITWOBO-UHFFFAOYSA-N
MW622.63 g/mol
LogP4.68
Rot. Bonds10

About [2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-(3-hydroxypropoxy)-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-(3-hydroxypropoxy)-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 122690189) has the molecular formula C28H38N4O12 and a molecular weight of 622.63 g/mol. Its IUPAC name is [2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-(3-hydroxypropoxy)-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name[2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-(3-hydroxypropoxy)-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID122690189
Molecular FormulaC28H38N4O12
Molecular Weight622.63 g/mol
Exact Mass622.25
IUPAC Name[2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-(3-hydroxypropoxy)-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCOc1cc(Cc2cnc(N(C(=O)O)C(=O)OC(C)(C)C)nc2N(C(=O)O)C(=O)OC(C)(C)C)cc(OC)c1OCCCO
InChIInChI=1S/C28H38N4O12/c1-27(2,3)43-25(38)31(23(34)35)21-17(15-29-22(30-21)32(24(36)37)26(39)44-28(4,5)6)12-16-13-18(40-7)20(19(14-16)41-8)42-11-9-10-33/h13-15,33H,9-12H2,1-8H3,(H,34,35)(H,36,37)
InChIKeyHVSGGUCJITWOBO-UHFFFAOYSA-N
XLogP4.68
TPSA207.38 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.63
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-(3-hydroxypropoxy)-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid with MolForge

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Related Compounds

3-[4-[[2,4-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]-2,6-dimethoxyphenoxy]propyl methanesulfonate
CID 122690198
tert-butyl N-[5-(3-hydroxypropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[4-methoxy-5-(3-oxopropyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175788840
(6-chloro-3-methoxypyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 170328874
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
(4,5-dimethoxy-2-nitrophenyl)methyl N-[4-amino-5-[[3,5-dimethoxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]pyrimidin-2-yl]carbamate
CID 85470618
3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 44531822
5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 5279633
tert-butyl N-[6-(2-hydroxyethyl)-3-methoxypyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 170329086
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 23299745
4-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-2-methylbutan-2-ol
CID 79355276
[6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 122457840
5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[4-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]-2,2-dimethylbutoxy]-3-methylbutyl]pentanamide
CID 155176300

Frequently Asked Questions

What is the IUPAC name of [2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-(3-hydroxypropoxy)-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of [2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-(3-hydroxypropoxy)-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 122690189) is [2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-(3-hydroxypropoxy)-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for [2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-(3-hydroxypropoxy)-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for [2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-(3-hydroxypropoxy)-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is COc1cc(Cc2cnc(N(C(=O)O)C(=O)OC(C)(C)C)nc2N(C(=O)O)C(=O)OC(C)(C)C)cc(OC)c1OCCCO.
What is the InChIKey of [2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-(3-hydroxypropoxy)-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is HVSGGUCJITWOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O12/c1-27(2,3)43-25(38)31(23(34)35)21-17(15-29-22(30-21)32(24(36)37)26(39)44-28(4,5)6)12-16-13-18(40-7)20(19(14-16)41-8)42-11-9-10-33/h13-15,33H,9-12H2,1-8H3,(H,34,35)(H,36,37).
What are the key properties of [2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-(3-hydroxypropoxy)-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
[2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-(3-hydroxypropoxy)-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 622.63 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-(3-hydroxypropoxy)-3,5-dimethoxyphenyl]methyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 122690189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).