azane;[3-[[(2S)-2-(3-chloropropyl)-4-oxo-5-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypentanoyl]amino]phenyl]methyl formate

C39H39ClN2O6 — CID 158101891

IUPACazane;[3-[[(2S)-2-(3-chloropropyl)-4-oxo-5-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypentanoyl]amino]phenyl]methyl formate
SMILESC=CCOc1ccc2ccccc2c1-c1c(OCC(=O)C[C@H](CCCCl)C(=O)Nc2cccc(COC=O)c2)ccc2ccccc12.N
InChIInChI=1S/C39H36ClNO6.H3N/c1-2-21-46-35-18-16-28-10-3-5-14-33(28)37(35)38-34-15-6-4-11-29(34)17-19-36(38)47-25-32(43)23-30(12-8-20-40)39(44)41-31-13-7-9-27(22-31)24-45-26-42;/h2-7,9-11,13-19,22,26,30H,1,8,12,20-21,23-25H2,(H,41,44);1H3/t30-;/m0./s1
InChIKeyUZPNIWOEIQDBBX-CZCBIWLKSA-N
MW667.20 g/mol
LogP8.67
Rot. Bonds17

About azane;[3-[[(2S)-2-(3-chloropropyl)-4-oxo-5-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypentanoyl]amino]phenyl]methyl formate

azane;[3-[[(2S)-2-(3-chloropropyl)-4-oxo-5-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypentanoyl]amino]phenyl]methyl formate (PubChem CID 158101891) has the molecular formula C39H39ClN2O6 and a molecular weight of 667.20 g/mol. Its IUPAC name is azane;[3-[[(2S)-2-(3-chloropropyl)-4-oxo-5-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypentanoyl]amino]phenyl]methyl formate.

Molecular Properties

Compound Nameazane;[3-[[(2S)-2-(3-chloropropyl)-4-oxo-5-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypentanoyl]amino]phenyl]methyl formate
PubChem CID158101891
Molecular FormulaC39H39ClN2O6
Molecular Weight667.20 g/mol
Exact Mass666.25
IUPAC Nameazane;[3-[[(2S)-2-(3-chloropropyl)-4-oxo-5-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypentanoyl]amino]phenyl]methyl formate
SMILESC=CCOc1ccc2ccccc2c1-c1c(OCC(=O)C[C@H](CCCCl)C(=O)Nc2cccc(COC=O)c2)ccc2ccccc12.N
InChIInChI=1S/C39H36ClNO6.H3N/c1-2-21-46-35-18-16-28-10-3-5-14-33(28)37(35)38-34-15-6-4-11-29(34)17-19-36(38)47-25-32(43)23-30(12-8-20-40)39(44)41-31-13-7-9-27(22-31)24-45-26-42;/h2-7,9-11,13-19,22,26,30H,1,8,12,20-21,23-25H2,(H,41,44);1H3/t30-;/m0./s1
InChIKeyUZPNIWOEIQDBBX-CZCBIWLKSA-N
XLogP8.67
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.20
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;[3-[[(2S)-2-(3-chloropropyl)-4-oxo-5-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypentanoyl]amino]phenyl]methyl formate?
The IUPAC name of azane;[3-[[(2S)-2-(3-chloropropyl)-4-oxo-5-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypentanoyl]amino]phenyl]methyl formate (CID 158101891) is azane;[3-[[(2S)-2-(3-chloropropyl)-4-oxo-5-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypentanoyl]amino]phenyl]methyl formate.
What is the SMILES notation for azane;[3-[[(2S)-2-(3-chloropropyl)-4-oxo-5-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypentanoyl]amino]phenyl]methyl formate?
The canonical SMILES for azane;[3-[[(2S)-2-(3-chloropropyl)-4-oxo-5-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypentanoyl]amino]phenyl]methyl formate is C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)C[C@H](CCCCl)C(=O)Nc2cccc(COC=O)c2)ccc2ccccc12.N.
What is the InChIKey of azane;[3-[[(2S)-2-(3-chloropropyl)-4-oxo-5-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypentanoyl]amino]phenyl]methyl formate?
The InChIKey is UZPNIWOEIQDBBX-CZCBIWLKSA-N. The full InChI is InChI=1S/C39H36ClNO6.H3N/c1-2-21-46-35-18-16-28-10-3-5-14-33(28)37(35)38-34-15-6-4-11-29(34)17-19-36(38)47-25-32(43)23-30(12-8-20-40)39(44)41-31-13-7-9-27(22-31)24-45-26-42;/h2-7,9-11,13-19,22,26,30H,1,8,12,20-21,23-25H2,(H,41,44);1H3/t30-;/m0./s1.
What are the key properties of azane;[3-[[(2S)-2-(3-chloropropyl)-4-oxo-5-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypentanoyl]amino]phenyl]methyl formate?
azane;[3-[[(2S)-2-(3-chloropropyl)-4-oxo-5-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypentanoyl]amino]phenyl]methyl formate has a molecular weight of 667.20 g/mol, XLogP of 8.67, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[3-[[(2S)-2-(3-chloropropyl)-4-oxo-5-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypentanoyl]amino]phenyl]methyl formate is sourced from PubChem (CID 158101891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).