benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate

C43H52N4O7S — CID 59296252

IUPACbenzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate
SMILESCCN(CC)CCN(CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C(=O)OCc1ccccc1)C(=O)CCOCCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C43H52N4O7S/c1-3-45(4-2)25-26-46(39(49)23-30-52-29-22-33-15-18-37(19-16-33)53-31-34-11-7-5-8-12-34)27-28-47(43(51)54-32-35-13-9-6-10-14-35)24-21-36-17-20-38(48)40-41(36)55-42(50)44-40/h5-20,48H,3-4,21-32H2,1-2H3,(H,44,50)
InChIKeyWTTCAZNAYPYOMM-UHFFFAOYSA-N
MW768.98 g/mol
LogP6.88
Rot. Bonds22

About benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate

benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate (PubChem CID 59296252) has the molecular formula C43H52N4O7S and a molecular weight of 768.98 g/mol. Its IUPAC name is benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate
PubChem CID59296252
Molecular FormulaC43H52N4O7S
Molecular Weight768.98 g/mol
Exact Mass768.36
IUPAC Namebenzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate
SMILESCCN(CC)CCN(CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C(=O)OCc1ccccc1)C(=O)CCOCCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C43H52N4O7S/c1-3-45(4-2)25-26-46(39(49)23-30-52-29-22-33-15-18-37(19-16-33)53-31-34-11-7-5-8-12-34)27-28-47(43(51)54-32-35-13-9-6-10-14-35)24-21-36-17-20-38(48)40-41(36)55-42(50)44-40/h5-20,48H,3-4,21-32H2,1-2H3,(H,44,50)
InChIKeyWTTCAZNAYPYOMM-UHFFFAOYSA-N
XLogP6.88
TPSA124.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.98
LogP ≤ 56.88
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 benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate (CID 59296252) is benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate is CCN(CC)CCN(CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C(=O)OCc1ccccc1)C(=O)CCOCCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?
The InChIKey is WTTCAZNAYPYOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N4O7S/c1-3-45(4-2)25-26-46(39(49)23-30-52-29-22-33-15-18-37(19-16-33)53-31-34-11-7-5-8-12-34)27-28-47(43(51)54-32-35-13-9-6-10-14-35)24-21-36-17-20-38(48)40-41(36)55-42(50)44-40/h5-20,48H,3-4,21-32H2,1-2H3,(H,44,50).
What are the key properties of benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate?
benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate has a molecular weight of 768.98 g/mol, XLogP of 6.88, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-(diethylamino)ethyl-[3-[2-(4-phenylmethoxyphenyl)ethoxy]propanoyl]amino]ethyl]-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamate is sourced from PubChem (CID 59296252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).