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

C23H38BN5O5 — CID 99867147

IUPACtert-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
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](N(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C23H38BN5O5/c1-15(27-20(31)32-21(2,3)4)18(30)29-11-10-17(14-29)28(9)19-25-12-16(13-26-19)24-33-22(5,6)23(7,8)34-24/h12-13,15,17H,10-11,14H2,1-9H3,(H,27,31)/t15-,17+/m0/s1
InChIKeyDZCYKKVZKJAGBC-DOTOQJQBSA-N
MW475.40 g/mol
LogP1.73
Rot. Bonds5

About 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

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 (PubChem CID 99867147) has the molecular formula C23H38BN5O5 and a molecular weight of 475.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID99867147
Molecular FormulaC23H38BN5O5
Molecular Weight475.40 g/mol
Exact Mass475.30
IUPAC Nametert-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
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](N(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C23H38BN5O5/c1-15(27-20(31)32-21(2,3)4)18(30)29-11-10-17(14-29)28(9)19-25-12-16(13-26-19)24-33-22(5,6)23(7,8)34-24/h12-13,15,17H,10-11,14H2,1-9H3,(H,27,31)/t15-,17+/m0/s1
InChIKeyDZCYKKVZKJAGBC-DOTOQJQBSA-N
XLogP1.73
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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 N-[(2S)-3-methyl-1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 99884513
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-[(2S)-3-methyl-1-[(3S)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 99884606
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
tert-butyl N-[(2S)-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 99884515
tert-butyl N-[1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-2-yl]carbamate
CID 71633488
tert-butyl N-[(2S)-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate
CID 99867145
tert-butyl N-[(2S)-1-oxo-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate
CID 99867157
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](N(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1.
What is the InChIKey of 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?
The InChIKey is DZCYKKVZKJAGBC-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H38BN5O5/c1-15(27-20(31)32-21(2,3)4)18(30)29-11-10-17(14-29)28(9)19-25-12-16(13-26-19)24-33-22(5,6)23(7,8)34-24/h12-13,15,17H,10-11,14H2,1-9H3,(H,27,31)/t15-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 475.40 g/mol, XLogP of 1.73, 5 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-[(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 is sourced from PubChem (CID 99867147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).