tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate

C26H42N2O8 — CID 171775589

IUPACtert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate
SMILESCOc1cc(C(=O)O[C@H](CCCO)CCN2CCCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C26H42N2O8/c1-26(2,3)36-25(31)28-12-8-11-27(14-15-28)13-10-20(9-7-16-29)35-24(30)19-17-21(32-4)23(34-6)22(18-19)33-5/h17-18,20,29H,7-16H2,1-6H3/t20-/m1/s1
InChIKeyDDCSHDFRQVYXQP-HXUWFJFHSA-N
MW510.63 g/mol
LogP3.34
Rot. Bonds11

About tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate (PubChem CID 171775589) has the molecular formula C26H42N2O8 and a molecular weight of 510.63 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate
PubChem CID171775589
Molecular FormulaC26H42N2O8
Molecular Weight510.63 g/mol
Exact Mass510.29
IUPAC Nametert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate
SMILESCOc1cc(C(=O)O[C@H](CCCO)CCN2CCCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C26H42N2O8/c1-26(2,3)36-25(31)28-12-8-11-27(14-15-28)13-10-20(9-7-16-29)35-24(30)19-17-21(32-4)23(34-6)22(18-19)33-5/h17-18,20,29H,7-16H2,1-6H3/t20-/m1/s1
InChIKeyDDCSHDFRQVYXQP-HXUWFJFHSA-N
XLogP3.34
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate (CID 171775589) is tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate is COc1cc(C(=O)O[C@H](CCCO)CCN2CCCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1OC.
What is the InChIKey of tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate?
The InChIKey is DDCSHDFRQVYXQP-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H42N2O8/c1-26(2,3)36-25(31)28-12-8-11-27(14-15-28)13-10-20(9-7-16-29)35-24(30)19-17-21(32-4)23(34-6)22(18-19)33-5/h17-18,20,29H,7-16H2,1-6H3/t20-/m1/s1.
What are the key properties of tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate has a molecular weight of 510.63 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-6-hydroxy-3-(3,4,5-trimethoxybenzoyl)oxyhexyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 171775589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).