tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-(thiophene-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate

C23H29N5O5S — CID 70931846

IUPACtert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-(thiophene-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CN1C(=O)[C@@H]2C[C@H]1CN2C(=O)c1ccsc1)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C23H29N5O5S/c1-23(2,3)33-22(32)25-17(20(30)26-7-4-5-15(26)10-24)12-27-16-9-18(21(27)31)28(11-16)19(29)14-6-8-34-13-14/h6,8,13,15-18H,4-5,7,9,11-12H2,1-3H3,(H,25,32)/t15-,16-,17-,18-/m0/s1
InChIKeyPIARZMUPOWODJF-XSLAGTTESA-N
MW487.58 g/mol
LogP1.58
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-(thiophene-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-(thiophene-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate (PubChem CID 70931846) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-(thiophene-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-(thiophene-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
PubChem CID70931846
Molecular FormulaC23H29N5O5S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-(thiophene-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CN1C(=O)[C@@H]2C[C@H]1CN2C(=O)c1ccsc1)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C23H29N5O5S/c1-23(2,3)33-22(32)25-17(20(30)26-7-4-5-15(26)10-24)12-27-16-9-18(21(27)31)28(11-16)19(29)14-6-8-34-13-14/h6,8,13,15-18H,4-5,7,9,11-12H2,1-3H3,(H,25,32)/t15-,16-,17-,18-/m0/s1
InChIKeyPIARZMUPOWODJF-XSLAGTTESA-N
XLogP1.58
TPSA123.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-(thiophene-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-(thiophene-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate (CID 70931846) is tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-(thiophene-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-(thiophene-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-(thiophene-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CN1C(=O)[C@@H]2C[C@H]1CN2C(=O)c1ccsc1)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-(thiophene-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?
The InChIKey is PIARZMUPOWODJF-XSLAGTTESA-N. The full InChI is InChI=1S/C23H29N5O5S/c1-23(2,3)33-22(32)25-17(20(30)26-7-4-5-15(26)10-24)12-27-16-9-18(21(27)31)28(11-16)19(29)14-6-8-34-13-14/h6,8,13,15-18H,4-5,7,9,11-12H2,1-3H3,(H,25,32)/t15-,16-,17-,18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-(thiophene-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-(thiophene-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate has a molecular weight of 487.58 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-[(1S,4S)-3-oxo-5-(thiophene-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate is sourced from PubChem (CID 70931846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).