[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-N-methylcarbamate

C33H47N7O6 — CID 140717519

IUPAC[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-N-methylcarbamate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCN(C)C(=O)O[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C33H47N7O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(41)35-22-23-39(3)33(44)46-31-27(37-38-34)24-29(45-31)40-25-26(2)30(42)36-32(40)43/h5-6,8-9,11-12,14-15,17-18,25,27,29,31H,4,7,10,13,16,19-24H2,1-3H3,(H,35,41)(H,36,42,43)/b6-5-,9-8-,12-11-,15-14-,18-17-/t27-,29-,31-/m0/s1
InChIKeyUPAGJAKJAGZVIN-IGDHLTFQSA-N
MW637.78 g/mol
LogP5.88
Rot. Bonds19

About [(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-N-methylcarbamate

[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 140717519) has the molecular formula C33H47N7O6 and a molecular weight of 637.78 g/mol. Its IUPAC name is [(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-N-methylcarbamate
PubChem CID140717519
Molecular FormulaC33H47N7O6
Molecular Weight637.78 g/mol
Exact Mass637.36
IUPAC Name[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-N-methylcarbamate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCN(C)C(=O)O[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C33H47N7O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(41)35-22-23-39(3)33(44)46-31-27(37-38-34)24-29(45-31)40-25-26(2)30(42)36-32(40)43/h5-6,8-9,11-12,14-15,17-18,25,27,29,31H,4,7,10,13,16,19-24H2,1-3H3,(H,35,41)(H,36,42,43)/b6-5-,9-8-,12-11-,15-14-,18-17-/t27-,29-,31-/m0/s1
InChIKeyUPAGJAKJAGZVIN-IGDHLTFQSA-N
XLogP5.88
TPSA171.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of [(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-N-methylcarbamate (CID 140717519) is [(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for [(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for [(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-N-methylcarbamate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCN(C)C(=O)O[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is UPAGJAKJAGZVIN-IGDHLTFQSA-N. The full InChI is InChI=1S/C33H47N7O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(41)35-22-23-39(3)33(44)46-31-27(37-38-34)24-29(45-31)40-25-26(2)30(42)36-32(40)43/h5-6,8-9,11-12,14-15,17-18,25,27,29,31H,4,7,10,13,16,19-24H2,1-3H3,(H,35,41)(H,36,42,43)/b6-5-,9-8-,12-11-,15-14-,18-17-/t27-,29-,31-/m0/s1.
What are the key properties of [(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-N-methylcarbamate?
[(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 637.78 g/mol, XLogP of 5.88, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 140717519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).