tert-butyl N-[6-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxycarbonylamino]hexyl]-N-benzylcarbamate

C27H39N5O7 — CID 59035539

IUPACtert-butyl N-[6-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxycarbonylamino]hexyl]-N-benzylcarbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCNC(=O)OC[C@H]1OC[C@@H](n2ccc(N)nc2=O)O1)Cc1ccccc1
InChIInChI=1S/C27H39N5O7/c1-27(2,3)39-26(35)31(17-20-11-7-6-8-12-20)15-10-5-4-9-14-29-25(34)37-19-23-36-18-22(38-23)32-16-13-21(28)30-24(32)33/h6-8,11-13,16,22-23H,4-5,9-10,14-15,17-19H2,1-3H3,(H,29,34)(H2,28,30,33)/t22-,23-/m0/s1
InChIKeyWTGREFPUTDNJBZ-GOTSBHOMSA-N
MW545.64 g/mol
LogP3.42
Rot. Bonds12

About tert-butyl N-[6-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxycarbonylamino]hexyl]-N-benzylcarbamate

tert-butyl N-[6-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxycarbonylamino]hexyl]-N-benzylcarbamate (PubChem CID 59035539) has the molecular formula C27H39N5O7 and a molecular weight of 545.64 g/mol. Its IUPAC name is tert-butyl N-[6-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxycarbonylamino]hexyl]-N-benzylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxycarbonylamino]hexyl]-N-benzylcarbamate
PubChem CID59035539
Molecular FormulaC27H39N5O7
Molecular Weight545.64 g/mol
Exact Mass545.28
IUPAC Nametert-butyl N-[6-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxycarbonylamino]hexyl]-N-benzylcarbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCNC(=O)OC[C@H]1OC[C@@H](n2ccc(N)nc2=O)O1)Cc1ccccc1
InChIInChI=1S/C27H39N5O7/c1-27(2,3)39-26(35)31(17-20-11-7-6-8-12-20)15-10-5-4-9-14-29-25(34)37-19-23-36-18-22(38-23)32-16-13-21(28)30-24(32)33/h6-8,11-13,16,22-23H,4-5,9-10,14-15,17-19H2,1-3H3,(H,29,34)(H2,28,30,33)/t22-,23-/m0/s1
InChIKeyWTGREFPUTDNJBZ-GOTSBHOMSA-N
XLogP3.42
TPSA147.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[6-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxycarbonylamino]hexyl]-N-benzylcarbamate?
The IUPAC name of tert-butyl N-[6-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxycarbonylamino]hexyl]-N-benzylcarbamate (CID 59035539) is tert-butyl N-[6-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxycarbonylamino]hexyl]-N-benzylcarbamate.
What is the SMILES notation for tert-butyl N-[6-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxycarbonylamino]hexyl]-N-benzylcarbamate?
The canonical SMILES for tert-butyl N-[6-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxycarbonylamino]hexyl]-N-benzylcarbamate is CC(C)(C)OC(=O)N(CCCCCCNC(=O)OC[C@H]1OC[C@@H](n2ccc(N)nc2=O)O1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[6-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxycarbonylamino]hexyl]-N-benzylcarbamate?
The InChIKey is WTGREFPUTDNJBZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H39N5O7/c1-27(2,3)39-26(35)31(17-20-11-7-6-8-12-20)15-10-5-4-9-14-29-25(34)37-19-23-36-18-22(38-23)32-16-13-21(28)30-24(32)33/h6-8,11-13,16,22-23H,4-5,9-10,14-15,17-19H2,1-3H3,(H,29,34)(H2,28,30,33)/t22-,23-/m0/s1.
What are the key properties of tert-butyl N-[6-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxycarbonylamino]hexyl]-N-benzylcarbamate?
tert-butyl N-[6-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxycarbonylamino]hexyl]-N-benzylcarbamate has a molecular weight of 545.64 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxycarbonylamino]hexyl]-N-benzylcarbamate is sourced from PubChem (CID 59035539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).