4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]ethyl]butanedioate

About 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]ethyl]butanedioate

4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]ethyl]butanedioate (PubChem CID 159886348) has the molecular formula C34H50N2O5 and a molecular weight of 566.78 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]ethyl]butanedioate.

Molecular Properties

Compound Name	4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]ethyl]butanedioate
PubChem CID	159886348
Molecular Formula	C34H50N2O5
Molecular Weight	566.78 g/mol
Exact Mass	566.37
IUPAC Name	4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]ethyl]butanedioate
SMILES	CO[C@H](C)CN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](CC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChI	InChI=1S/C34H50N2O5/c1-26(39-5)24-36(21-12-11-16-30-19-18-28-15-9-10-17-31(28)35-30)22-20-29(33(38)41-34(2,3)4)23-32(37)40-25-27-13-7-6-8-14-27/h6-8,13-14,18-19,26,29H,9-12,15-17,20-25H2,1-5H3/t26-,29-/m1/s1
InChIKey	GZHAPTDJHUBXIN-GGXMVOPNSA-N
XLogP	6.10
TPSA	77.96 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	16
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.78
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]ethyl]butanedioate?

The IUPAC name of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]ethyl]butanedioate (CID 159886348) is 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]ethyl]butanedioate.

What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]ethyl]butanedioate?

The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]ethyl]butanedioate is CO[C@H](C)CN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](CC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]ethyl]butanedioate?

The InChIKey is GZHAPTDJHUBXIN-GGXMVOPNSA-N. The full InChI is InChI=1S/C34H50N2O5/c1-26(39-5)24-36(21-12-11-16-30-19-18-28-15-9-10-17-31(28)35-30)22-20-29(33(38)41-34(2,3)4)23-32(37)40-25-27-13-7-6-8-14-27/h6-8,13-14,18-19,26,29H,9-12,15-17,20-25H2,1-5H3/t26-,29-/m1/s1.

What are the key properties of 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]ethyl]butanedioate?

4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]ethyl]butanedioate has a molecular weight of 566.78 g/mol, XLogP of 6.10, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]ethyl]butanedioate is sourced from PubChem (CID 159886348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).