tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]pentan-2-yl]carbamate

C25H45BN2O5 — CID 44592995

IUPACtert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]pentan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C25H45BN2O5/c1-10-11-20(26-32-19-14-16-13-18(24(16,7)8)25(19,9)33-26)28-21(29)17(12-15(2)3)27-22(30)31-23(4,5)6/h15-20H,10-14H2,1-9H3,(H,27,30)(H,28,29)/t16-,17-,18-,19+,20-,25-/m0/s1
InChIKeyNLTLNKZHKWWBSL-XEDJGDCNSA-N
MW464.46 g/mol
LogP4.48
Rot. Bonds8

About tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]pentan-2-yl]carbamate

tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]pentan-2-yl]carbamate (PubChem CID 44592995) has the molecular formula C25H45BN2O5 and a molecular weight of 464.46 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]pentan-2-yl]carbamate
PubChem CID44592995
Molecular FormulaC25H45BN2O5
Molecular Weight464.46 g/mol
Exact Mass464.34
IUPAC Nametert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]pentan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C25H45BN2O5/c1-10-11-20(26-32-19-14-16-13-18(24(16,7)8)25(19,9)33-26)28-21(29)17(12-15(2)3)27-22(30)31-23(4,5)6/h15-20H,10-14H2,1-9H3,(H,27,30)(H,28,29)/t16-,17-,18-,19+,20-,25-/m0/s1
InChIKeyNLTLNKZHKWWBSL-XEDJGDCNSA-N
XLogP4.48
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]pentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]pentan-2-yl]carbamate (CID 44592995) is tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]pentan-2-yl]carbamate is CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]pentan-2-yl]carbamate?
The InChIKey is NLTLNKZHKWWBSL-XEDJGDCNSA-N. The full InChI is InChI=1S/C25H45BN2O5/c1-10-11-20(26-32-19-14-16-13-18(24(16,7)8)25(19,9)33-26)28-21(29)17(12-15(2)3)27-22(30)31-23(4,5)6/h15-20H,10-14H2,1-9H3,(H,27,30)(H,28,29)/t16-,17-,18-,19+,20-,25-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]pentan-2-yl]carbamate?
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]pentan-2-yl]carbamate has a molecular weight of 464.46 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 44592995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).