prop-1-en-2-yl N-[4-[[(2S)-1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]oxan-4-yl]carbamate

C25H36BN3O7 — CID 67952224

IUPACprop-1-en-2-yl N-[4-[[(2S)-1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]oxan-4-yl]carbamate
SMILESC=C(C)OC(=O)NC1(C(=O)N[C@@H](Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(N)=O)CCOCC1
InChIInChI=1S/C25H36BN3O7/c1-16(2)34-22(32)29-25(11-13-33-14-12-25)21(31)28-19(20(27)30)15-17-7-9-18(10-8-17)26-35-23(3,4)24(5,6)36-26/h7-10,19H,1,11-15H2,2-6H3,(H2,27,30)(H,28,31)(H,29,32)/t19-/m0/s1
InChIKeyHTTYETXAFIXGAS-IBGZPJMESA-N
MW501.39 g/mol
LogP1.31
Rot. Bonds8

About prop-1-en-2-yl N-[4-[[(2S)-1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]oxan-4-yl]carbamate

prop-1-en-2-yl N-[4-[[(2S)-1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]oxan-4-yl]carbamate (PubChem CID 67952224) has the molecular formula C25H36BN3O7 and a molecular weight of 501.39 g/mol. Its IUPAC name is prop-1-en-2-yl N-[4-[[(2S)-1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]oxan-4-yl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[4-[[(2S)-1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]oxan-4-yl]carbamate
PubChem CID67952224
Molecular FormulaC25H36BN3O7
Molecular Weight501.39 g/mol
Exact Mass501.26
IUPAC Nameprop-1-en-2-yl N-[4-[[(2S)-1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]oxan-4-yl]carbamate
SMILESC=C(C)OC(=O)NC1(C(=O)N[C@@H](Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(N)=O)CCOCC1
InChIInChI=1S/C25H36BN3O7/c1-16(2)34-22(32)29-25(11-13-33-14-12-25)21(31)28-19(20(27)30)15-17-7-9-18(10-8-17)26-35-23(3,4)24(5,6)36-26/h7-10,19H,1,11-15H2,2-6H3,(H2,27,30)(H,28,31)(H,29,32)/t19-/m0/s1
InChIKeyHTTYETXAFIXGAS-IBGZPJMESA-N
XLogP1.31
TPSA138.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[4-[[(2S)-1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]oxan-4-yl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[4-[[(2S)-1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]oxan-4-yl]carbamate (CID 67952224) is prop-1-en-2-yl N-[4-[[(2S)-1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]oxan-4-yl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[4-[[(2S)-1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]oxan-4-yl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[4-[[(2S)-1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]oxan-4-yl]carbamate is C=C(C)OC(=O)NC1(C(=O)N[C@@H](Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(N)=O)CCOCC1.
What is the InChIKey of prop-1-en-2-yl N-[4-[[(2S)-1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]oxan-4-yl]carbamate?
The InChIKey is HTTYETXAFIXGAS-IBGZPJMESA-N. The full InChI is InChI=1S/C25H36BN3O7/c1-16(2)34-22(32)29-25(11-13-33-14-12-25)21(31)28-19(20(27)30)15-17-7-9-18(10-8-17)26-35-23(3,4)24(5,6)36-26/h7-10,19H,1,11-15H2,2-6H3,(H2,27,30)(H,28,31)(H,29,32)/t19-/m0/s1.
What are the key properties of prop-1-en-2-yl N-[4-[[(2S)-1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]oxan-4-yl]carbamate?
prop-1-en-2-yl N-[4-[[(2S)-1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]oxan-4-yl]carbamate has a molecular weight of 501.39 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[4-[[(2S)-1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]oxan-4-yl]carbamate is sourced from PubChem (CID 67952224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).