tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate

C26H46N2O6 — CID 90873801

About tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate

tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate (PubChem CID 90873801) has the molecular formula C26H46N2O6 and a molecular weight of 482.66 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate
• PubChem CID: 90873801
• Molecular Formula: C26H46N2O6
• Molecular Weight: 482.66 g/mol
• Exact Mass: 482.34
• IUPAC Name: tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate
• SMILES: CNC[C@H](O)[C@H](C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H46N2O6/c1-18(2)20(16-21(22(29)17-27-6)28-25(30)34-26(3,4)5)14-19-10-11-23(32-8)24(15-19)33-13-9-12-31-7/h10-11,15,18,20-22,27,29H,9,12-14,16-17H2,1-8H3,(H,28,30)/t20-,21-,22-/m0/s1
• InChIKey: FVBMLLFGMBPNCO-FKBYEOEOSA-N
• XLogP: 3.79
• TPSA: 98.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.66
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate (CID 90873801) is tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate is CNC[C@H](O)[C@H](C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate?

The InChIKey is FVBMLLFGMBPNCO-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H46N2O6/c1-18(2)20(16-21(22(29)17-27-6)28-25(30)34-26(3,4)5)14-19-10-11-23(32-8)24(15-19)33-13-9-12-31-7/h10-11,15,18,20-22,27,29H,9,12-14,16-17H2,1-8H3,(H,28,30)/t20-,21-,22-/m0/s1.

What are the key properties of tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate?

tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate has a molecular weight of 482.66 g/mol, XLogP of 3.79, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 90873801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).