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

C34H52BN3O6 — CID 91157823

IUPACtert-butyl N-[2-oxo-1-[(1S)-2-oxo-1-phenyl-2-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]-3-propan-2-ylpiperidin-3-yl]carbamate
SMILESCC[C@H](NC(=O)[C@H](c1ccccc1)N1CCCC(NC(=O)OC(C)(C)C)(C(C)C)C1=O)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C34H52BN3O6/c1-10-26(35-43-25-20-23-19-24(32(23,7)8)33(25,9)44-35)36-28(39)27(22-15-12-11-13-16-22)38-18-14-17-34(21(2)3,29(38)40)37-30(41)42-31(4,5)6/h11-13,15-16,21,23-27H,10,14,17-20H2,1-9H3,(H,36,39)(H,37,41)/t23-,24-,25?,26-,27-,33-,34?/m0/s1
InChIKeyCUIXXDRIEXARPF-DODTUHPQSA-N
MW609.62 g/mol
LogP5.43
Rot. Bonds8

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

tert-butyl N-[2-oxo-1-[(1S)-2-oxo-1-phenyl-2-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]-3-propan-2-ylpiperidin-3-yl]carbamate (PubChem CID 91157823) has the molecular formula C34H52BN3O6 and a molecular weight of 609.62 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-1-[(1S)-2-oxo-1-phenyl-2-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]-3-propan-2-ylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-1-[(1S)-2-oxo-1-phenyl-2-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]-3-propan-2-ylpiperidin-3-yl]carbamate
PubChem CID91157823
Molecular FormulaC34H52BN3O6
Molecular Weight609.62 g/mol
Exact Mass609.39
IUPAC Nametert-butyl N-[2-oxo-1-[(1S)-2-oxo-1-phenyl-2-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]-3-propan-2-ylpiperidin-3-yl]carbamate
SMILESCC[C@H](NC(=O)[C@H](c1ccccc1)N1CCCC(NC(=O)OC(C)(C)C)(C(C)C)C1=O)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C34H52BN3O6/c1-10-26(35-43-25-20-23-19-24(32(23,7)8)33(25,9)44-35)36-28(39)27(22-15-12-11-13-16-22)38-18-14-17-34(21(2)3,29(38)40)37-30(41)42-31(4,5)6/h11-13,15-16,21,23-27H,10,14,17-20H2,1-9H3,(H,36,39)(H,37,41)/t23-,24-,25?,26-,27-,33-,34?/m0/s1
InChIKeyCUIXXDRIEXARPF-DODTUHPQSA-N
XLogP5.43
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.62
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(2S,3S)-3-methyl-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate
CID 175666541
tert-butyl (2R)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate
CID 142596381
tert-butyl (2S)-2-[2-oxo-2-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]ethyl]morpholine-4-carboxylate
CID 142596129
[(2S)-3-methyl-1-oxo-1-[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]butan-2-yl]carbamic acid
CID 142675787
tert-butyl (2S)-2-[[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoylamino]methyl]piperidine-1-carboxylate
CID 174000644
tert-butyl 3-[(2R)-2-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]propanoyl]amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
CID 153367920
tert-butyl N-[(2R)-1-[[(1R)-3-methyl-1-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]carbamate
CID 175907281
tert-butyl (2R)-2-[[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-(cyclopentylmethyl)-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea
CID 163669860
(2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
CID 177297146
3-benzamido-3-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propanoic acid
CID 101129696
(2S)-2-amino-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenylpropanamide
CID 53354421
tert-butyl N-[(2S)-3-(methanesulfonamido)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]carbamate
CID 70338063

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-1-[(1S)-2-oxo-1-phenyl-2-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]-3-propan-2-ylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-1-[(1S)-2-oxo-1-phenyl-2-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]-3-propan-2-ylpiperidin-3-yl]carbamate (CID 91157823) is tert-butyl N-[2-oxo-1-[(1S)-2-oxo-1-phenyl-2-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]-3-propan-2-ylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-1-[(1S)-2-oxo-1-phenyl-2-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]-3-propan-2-ylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-1-[(1S)-2-oxo-1-phenyl-2-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]-3-propan-2-ylpiperidin-3-yl]carbamate is CC[C@H](NC(=O)[C@H](c1ccccc1)N1CCCC(NC(=O)OC(C)(C)C)(C(C)C)C1=O)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of tert-butyl N-[2-oxo-1-[(1S)-2-oxo-1-phenyl-2-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]-3-propan-2-ylpiperidin-3-yl]carbamate?
The InChIKey is CUIXXDRIEXARPF-DODTUHPQSA-N. The full InChI is InChI=1S/C34H52BN3O6/c1-10-26(35-43-25-20-23-19-24(32(23,7)8)33(25,9)44-35)36-28(39)27(22-15-12-11-13-16-22)38-18-14-17-34(21(2)3,29(38)40)37-30(41)42-31(4,5)6/h11-13,15-16,21,23-27H,10,14,17-20H2,1-9H3,(H,36,39)(H,37,41)/t23-,24-,25?,26-,27-,33-,34?/m0/s1.
What are the key properties of tert-butyl N-[2-oxo-1-[(1S)-2-oxo-1-phenyl-2-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]-3-propan-2-ylpiperidin-3-yl]carbamate?
tert-butyl N-[2-oxo-1-[(1S)-2-oxo-1-phenyl-2-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]-3-propan-2-ylpiperidin-3-yl]carbamate has a molecular weight of 609.62 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-1-[(1S)-2-oxo-1-phenyl-2-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]-3-propan-2-ylpiperidin-3-yl]carbamate is sourced from PubChem (CID 91157823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).