tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate

C25H34N4O8 — CID 110154070

IUPACtert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cccc(C(=O)N[C@@H]2CC[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C25H34N4O8/c1-25(2,3)37-24(35)26-11-5-13-36-16-7-4-6-15(14-16)22(33)27-17-8-9-18(21(32)20(17)31)29-12-10-19(30)28-23(29)34/h4,6-7,10,12,14,17-18,20-21,31-32H,5,8-9,11,13H2,1-3H3,(H,26,35)(H,27,33)(H,28,30,34)/t17-,18-,20-,21-/m1/s1
InChIKeyIHEWYUZJXPOBRH-VURPSTOHSA-N
MW518.57 g/mol
LogP0.69
Rot. Bonds8

About tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate

tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate (PubChem CID 110154070) has the molecular formula C25H34N4O8 and a molecular weight of 518.57 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate
PubChem CID110154070
Molecular FormulaC25H34N4O8
Molecular Weight518.57 g/mol
Exact Mass518.24
IUPAC Nametert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cccc(C(=O)N[C@@H]2CC[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C25H34N4O8/c1-25(2,3)37-24(35)26-11-5-13-36-16-7-4-6-15(14-16)22(33)27-17-8-9-18(21(32)20(17)31)29-12-10-19(30)28-23(29)34/h4,6-7,10,12,14,17-18,20-21,31-32H,5,8-9,11,13H2,1-3H3,(H,26,35)(H,27,33)(H,28,30,34)/t17-,18-,20-,21-/m1/s1
InChIKeyIHEWYUZJXPOBRH-VURPSTOHSA-N
XLogP0.69
TPSA171.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate
CID 110154110
tert-butyl N-[5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate
CID 110135219
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-3-[2-(methylamino)ethoxy]benzamide
CID 110145684
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid
CID 103261089
tert-butyl N-[3-[3-[3-(2,4-dioxopyrimidin-1-yl)quinolin-5-yl]oxypropoxy]propyl]carbamate
CID 135279148
3-(3-methoxypropoxy)-N-piperidin-4-ylbenzamide
CID 119386846
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[3-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]carbamate
CID 24533397
3-(3-methoxypropoxy)-N-(3-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120555078
N-(3-hydroxycyclobutyl)-3-(2-methoxyethoxy)benzamide
CID 126818884

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate (CID 110154070) is tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1cccc(C(=O)N[C@@H]2CC[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)c1.
What is the InChIKey of tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate?
The InChIKey is IHEWYUZJXPOBRH-VURPSTOHSA-N. The full InChI is InChI=1S/C25H34N4O8/c1-25(2,3)37-24(35)26-11-5-13-36-16-7-4-6-15(14-16)22(33)27-17-8-9-18(21(32)20(17)31)29-12-10-19(30)28-23(29)34/h4,6-7,10,12,14,17-18,20-21,31-32H,5,8-9,11,13H2,1-3H3,(H,26,35)(H,27,33)(H,28,30,34)/t17-,18-,20-,21-/m1/s1.
What are the key properties of tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate?
tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate has a molecular weight of 518.57 g/mol, XLogP of 0.69, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]carbamoyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 110154070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).