tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate

C26H36N4O7 — CID 59035831

IUPACtert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCC(=O)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1)Cc1ccccc1
InChIInChI=1S/C26H36N4O7/c1-26(2,3)37-25(34)29(16-19-10-6-4-7-11-19)14-9-5-8-12-21(32)27-20-13-15-30(24(33)28-20)22-18-35-23(17-31)36-22/h4,6-7,10-11,13,15,22-23,31H,5,8-9,12,14,16-18H2,1-3H3,(H,27,28,32,33)/t22-,23-/m0/s1
InChIKeyUDRZCQKSYITGSI-GOTSBHOMSA-N
MW516.60 g/mol
LogP3.04
Rot. Bonds11

About tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate

tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate (PubChem CID 59035831) has the molecular formula C26H36N4O7 and a molecular weight of 516.60 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate
PubChem CID59035831
Molecular FormulaC26H36N4O7
Molecular Weight516.60 g/mol
Exact Mass516.26
IUPAC Nametert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCC(=O)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1)Cc1ccccc1
InChIInChI=1S/C26H36N4O7/c1-26(2,3)37-25(34)29(16-19-10-6-4-7-11-19)14-9-5-8-12-21(32)27-20-13-15-30(24(33)28-20)22-18-35-23(17-31)36-22/h4,6-7,10-11,13,15,22-23,31H,5,8-9,12,14,16-18H2,1-3H3,(H,27,28,32,33)/t22-,23-/m0/s1
InChIKeyUDRZCQKSYITGSI-GOTSBHOMSA-N
XLogP3.04
TPSA132.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate (CID 59035831) is tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)N(CCCCCC(=O)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate?
The InChIKey is UDRZCQKSYITGSI-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H36N4O7/c1-26(2,3)37-25(34)29(16-19-10-6-4-7-11-19)14-9-5-8-12-21(32)27-20-13-15-30(24(33)28-20)22-18-35-23(17-31)36-22/h4,6-7,10-11,13,15,22-23,31H,5,8-9,12,14,16-18H2,1-3H3,(H,27,28,32,33)/t22-,23-/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate?
tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 516.60 g/mol, XLogP of 3.04, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 59035831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).