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

C26H47BN2O5 — CID 127028490

IUPACtert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]amino]pentan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C26H47BN2O5/c1-10-11-12-21(27-33-20-15-17-14-19(25(17,7)8)26(20,9)34-27)29-22(30)18(13-16(2)3)28-23(31)32-24(4,5)6/h16-21H,10-15H2,1-9H3,(H,28,31)(H,29,30)/t17-,18-,19-,20?,21-,26-/m0/s1
InChIKeyUWJYWRHUTFELAL-NYOZYDQVSA-N
MW478.48 g/mol
LogP4.87
Rot. Bonds9

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

tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]amino]pentan-2-yl]carbamate (PubChem CID 127028490) has the molecular formula C26H47BN2O5 and a molecular weight of 478.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]amino]pentan-2-yl]carbamate
PubChem CID127028490
Molecular FormulaC26H47BN2O5
Molecular Weight478.48 g/mol
Exact Mass478.36
IUPAC Nametert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]amino]pentan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C26H47BN2O5/c1-10-11-12-21(27-33-20-15-17-14-19(25(17,7)8)26(20,9)34-27)29-22(30)18(13-16(2)3)28-23(31)32-24(4,5)6/h16-21H,10-15H2,1-9H3,(H,28,31)(H,29,30)/t17-,18-,19-,20?,21-,26-/m0/s1
InChIKeyUWJYWRHUTFELAL-NYOZYDQVSA-N
XLogP4.87
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.87
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,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]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,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]amino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]amino]pentan-2-yl]carbamate (CID 127028490) is tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]amino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]amino]pentan-2-yl]carbamate is CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)B1OC2C[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,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]amino]pentan-2-yl]carbamate?
The InChIKey is UWJYWRHUTFELAL-NYOZYDQVSA-N. The full InChI is InChI=1S/C26H47BN2O5/c1-10-11-12-21(27-33-20-15-17-14-19(25(17,7)8)26(20,9)34-27)29-22(30)18(13-16(2)3)28-23(31)32-24(4,5)6/h16-21H,10-15H2,1-9H3,(H,28,31)(H,29,30)/t17-,18-,19-,20?,21-,26-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]amino]pentan-2-yl]carbamate?
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]amino]pentan-2-yl]carbamate has a molecular weight of 478.48 g/mol, XLogP of 4.87, 9 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,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 127028490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).