tert-butyl N-[(5S)-5-amino-6-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butylamino]-6-oxohexyl]carbamate

C48H62N8O4 — CID 118593041

IUPACtert-butyl N-[(5S)-5-amino-6-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butylamino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)NCCCCOc1cc(CC(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C48H62N8O4/c1-48(2,3)60-47(58)55-26-13-8-20-45(49)46(57)54-25-14-15-27-59-44-32-37(28-38(30-40-16-4-9-21-50-40)31-41-17-5-10-22-51-41)29-39(33-44)34-56(35-42-18-6-11-23-52-42)36-43-19-7-12-24-53-43/h4-7,9-12,16-19,21-24,29,32-33,38,45H,8,13-15,20,25-28,30-31,34-36,49H2,1-3H3,(H,54,57)(H,55,58)/t45-/m0/s1
InChIKeyMPVXMXKMFAMMIK-GWHBCOKCSA-N
MW815.08 g/mol
LogP7.41
Rot. Bonds24

About tert-butyl N-[(5S)-5-amino-6-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butylamino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-5-amino-6-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butylamino]-6-oxohexyl]carbamate (PubChem CID 118593041) has the molecular formula C48H62N8O4 and a molecular weight of 815.08 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-amino-6-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butylamino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-amino-6-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butylamino]-6-oxohexyl]carbamate
PubChem CID118593041
Molecular FormulaC48H62N8O4
Molecular Weight815.08 g/mol
Exact Mass814.49
IUPAC Nametert-butyl N-[(5S)-5-amino-6-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butylamino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)NCCCCOc1cc(CC(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C48H62N8O4/c1-48(2,3)60-47(58)55-26-13-8-20-45(49)46(57)54-25-14-15-27-59-44-32-37(28-38(30-40-16-4-9-21-50-40)31-41-17-5-10-22-51-41)29-39(33-44)34-56(35-42-18-6-11-23-52-42)36-43-19-7-12-24-53-43/h4-7,9-12,16-19,21-24,29,32-33,38,45H,8,13-15,20,25-28,30-31,34-36,49H2,1-3H3,(H,54,57)(H,55,58)/t45-/m0/s1
InChIKeyMPVXMXKMFAMMIK-GWHBCOKCSA-N
XLogP7.41
TPSA157.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.08
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5S)-5-amino-6-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butylamino]-6-oxohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-amino-6-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butylamino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-amino-6-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butylamino]-6-oxohexyl]carbamate (CID 118593041) is tert-butyl N-[(5S)-5-amino-6-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butylamino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-amino-6-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butylamino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-amino-6-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butylamino]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)NCCCCOc1cc(CC(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of tert-butyl N-[(5S)-5-amino-6-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butylamino]-6-oxohexyl]carbamate?
The InChIKey is MPVXMXKMFAMMIK-GWHBCOKCSA-N. The full InChI is InChI=1S/C48H62N8O4/c1-48(2,3)60-47(58)55-26-13-8-20-45(49)46(57)54-25-14-15-27-59-44-32-37(28-38(30-40-16-4-9-21-50-40)31-41-17-5-10-22-51-41)29-39(33-44)34-56(35-42-18-6-11-23-52-42)36-43-19-7-12-24-53-43/h4-7,9-12,16-19,21-24,29,32-33,38,45H,8,13-15,20,25-28,30-31,34-36,49H2,1-3H3,(H,54,57)(H,55,58)/t45-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-amino-6-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butylamino]-6-oxohexyl]carbamate?
tert-butyl N-[(5S)-5-amino-6-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butylamino]-6-oxohexyl]carbamate has a molecular weight of 815.08 g/mol, XLogP of 7.41, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-amino-6-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 118593041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).