tert-butyl N-[5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate

C20H32N4O7 — CID 110135219

IUPACtert-butyl N-[5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H32N4O7/c1-20(2,3)31-19(30)21-10-5-4-6-14(25)22-12-7-8-13(17(28)16(12)27)24-11-9-15(26)23-18(24)29/h9,11-13,16-17,27-28H,4-8,10H2,1-3H3,(H,21,30)(H,22,25)(H,23,26,29)/t12-,13-,16-,17-/m1/s1
InChIKeyZBVQEYXZBIWSPU-BQGCOEIASA-N
MW440.50 g/mol
LogP-0.23
Rot. Bonds7

About tert-butyl N-[5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate

tert-butyl N-[5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate (PubChem CID 110135219) has the molecular formula C20H32N4O7 and a molecular weight of 440.50 g/mol. Its IUPAC name is tert-butyl N-[5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate
PubChem CID110135219
Molecular FormulaC20H32N4O7
Molecular Weight440.50 g/mol
Exact Mass440.23
IUPAC Nametert-butyl N-[5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H32N4O7/c1-20(2,3)31-19(30)21-10-5-4-6-14(25)22-12-7-8-13(17(28)16(12)27)24-11-9-15(26)23-18(24)29/h9,11-13,16-17,27-28H,4-8,10H2,1-3H3,(H,21,30)(H,22,25)(H,23,26,29)/t12-,13-,16-,17-/m1/s1
InChIKeyZBVQEYXZBIWSPU-BQGCOEIASA-N
XLogP-0.23
TPSA162.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate (CID 110135219) is tert-butyl N-[5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate is CC(C)(C)OC(=O)NCCCCC(=O)N[C@@H]1CC[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of tert-butyl N-[5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate?
The InChIKey is ZBVQEYXZBIWSPU-BQGCOEIASA-N. The full InChI is InChI=1S/C20H32N4O7/c1-20(2,3)31-19(30)21-10-5-4-6-14(25)22-12-7-8-13(17(28)16(12)27)24-11-9-15(26)23-18(24)29/h9,11-13,16-17,27-28H,4-8,10H2,1-3H3,(H,21,30)(H,22,25)(H,23,26,29)/t12-,13-,16-,17-/m1/s1.
What are the key properties of tert-butyl N-[5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate?
tert-butyl N-[5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate has a molecular weight of 440.50 g/mol, XLogP of -0.23, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[(1R,2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclohexyl]amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 110135219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).