tert-butyl N-[(2S)-1-[(3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C24H40BN5O5 — CID 99934931

IUPACtert-butyl N-[(2S)-1-[(3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](CN(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C24H40BN5O5/c1-16(28-21(32)33-22(2,3)4)19(31)30-11-10-17(15-30)14-29(9)20-26-12-18(13-27-20)25-34-23(5,6)24(7,8)35-25/h12-13,16-17H,10-11,14-15H2,1-9H3,(H,28,32)/t16-,17-/m0/s1
InChIKeyJFFUHWXFDQACIL-IRXDYDNUSA-N
MW489.43 g/mol
LogP1.97
Rot. Bonds6

About tert-butyl N-[(2S)-1-[(3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 99934931) has the molecular formula C24H40BN5O5 and a molecular weight of 489.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID99934931
Molecular FormulaC24H40BN5O5
Molecular Weight489.43 g/mol
Exact Mass489.31
IUPAC Nametert-butyl N-[(2S)-1-[(3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](CN(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C24H40BN5O5/c1-16(28-21(32)33-22(2,3)4)19(31)30-11-10-17(15-30)14-29(9)20-26-12-18(13-27-20)25-34-23(5,6)24(7,8)35-25/h12-13,16-17H,10-11,14-15H2,1-9H3,(H,28,32)/t16-,17-/m0/s1
InChIKeyJFFUHWXFDQACIL-IRXDYDNUSA-N
XLogP1.97
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[(3R)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 99867147
tert-butyl N-[(2R)-1-[(3R)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 99867146
tert-butyl N-[(2R)-1-[(3R)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 99867265
tert-butyl N-[(2S)-1-[(3S)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 99934961
tert-butyl N-[1-oxo-1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 71633520
tert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 99867209
tert-butyl N-[3-methyl-1-oxo-1-[3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 71632639
tert-butyl N-[(2R)-1-oxo-1-[(3R)-3-[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 99884787
tert-butyl N-[1-oxo-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-2-yl]carbamate
CID 71633521
tert-butyl N-[1-[(3R)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 71633532
tert-butyl N-[1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 71633526
tert-butyl (3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 99867914

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 99934931) is tert-butyl N-[(2S)-1-[(3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](CN(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is JFFUHWXFDQACIL-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H40BN5O5/c1-16(28-21(32)33-22(2,3)4)19(31)30-11-10-17(15-30)14-29(9)20-26-12-18(13-27-20)25-34-23(5,6)24(7,8)35-25/h12-13,16-17H,10-11,14-15H2,1-9H3,(H,28,32)/t16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 489.43 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 99934931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).