tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(4-isocyanophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate

C26H32N6O4 — CID 91043663

IUPACtert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(4-isocyanophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
SMILES[C-]#[N+]c1ccc(CN2C(=O)[C@@H]3C[C@H]2CN3C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C#N)cc1
InChIInChI=1S/C26H32N6O4/c1-26(2,3)36-25(35)29-21(23(33)31-11-5-6-19(31)13-27)16-30-15-20-12-22(30)24(34)32(20)14-17-7-9-18(28-4)10-8-17/h7-10,19-22H,5-6,11-12,14-16H2,1-3H3,(H,29,35)/t19-,20-,21-,22-/m0/s1
InChIKeyLOXIAUXPLSRGCJ-CMOCDZPBSA-N
MW492.58 g/mol
LogP2.43
Rot. Bonds6

About tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(4-isocyanophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(4-isocyanophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 91043663) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(4-isocyanophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(4-isocyanophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
PubChem CID91043663
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(4-isocyanophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
SMILES[C-]#[N+]c1ccc(CN2C(=O)[C@@H]3C[C@H]2CN3C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C#N)cc1
InChIInChI=1S/C26H32N6O4/c1-26(2,3)36-25(35)29-21(23(33)31-11-5-6-19(31)13-27)16-30-15-20-12-22(30)24(34)32(20)14-17-7-9-18(28-4)10-8-17/h7-10,19-22H,5-6,11-12,14-16H2,1-3H3,(H,29,35)/t19-,20-,21-,22-/m0/s1
InChIKeyLOXIAUXPLSRGCJ-CMOCDZPBSA-N
XLogP2.43
TPSA110.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(4-isocyanophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(4-isocyanophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate (CID 91043663) is tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(4-isocyanophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(4-isocyanophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(4-isocyanophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is [C-]#[N+]c1ccc(CN2C(=O)[C@@H]3C[C@H]2CN3C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C#N)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(4-isocyanophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is LOXIAUXPLSRGCJ-CMOCDZPBSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-26(2,3)36-25(35)29-21(23(33)31-11-5-6-19(31)13-27)16-30-15-20-12-22(30)24(34)32(20)14-17-7-9-18(28-4)10-8-17/h7-10,19-22H,5-6,11-12,14-16H2,1-3H3,(H,29,35)/t19-,20-,21-,22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(4-isocyanophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(4-isocyanophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 492.58 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(4-isocyanophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 91043663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).