tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]carbamate

C19H31N5O4 — CID 11589260

IUPACtert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]carbamate
SMILESCCCc1ncc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(N)=O)[nH]1
InChIInChI=1S/C19H31N5O4/c1-5-7-15-21-11-12(22-15)10-13(23-18(27)28-19(2,3)4)17(26)24-9-6-8-14(24)16(20)25/h11,13-14H,5-10H2,1-4H3,(H2,20,25)(H,21,22)(H,23,27)/t13-,14-/m0/s1
InChIKeyOXNVTHSRKGRYNL-KBPBESRZSA-N
MW393.49 g/mol
LogP1.27
Rot. Bonds7

About tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]carbamate (PubChem CID 11589260) has the molecular formula C19H31N5O4 and a molecular weight of 393.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]carbamate
PubChem CID11589260
Molecular FormulaC19H31N5O4
Molecular Weight393.49 g/mol
Exact Mass393.24
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]carbamate
SMILESCCCc1ncc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(N)=O)[nH]1
InChIInChI=1S/C19H31N5O4/c1-5-7-15-21-11-12(22-15)10-13(23-18(27)28-19(2,3)4)17(26)24-9-6-8-14(24)16(20)25/h11,13-14H,5-10H2,1-4H3,(H2,20,25)(H,21,22)(H,23,27)/t13-,14-/m0/s1
InChIKeyOXNVTHSRKGRYNL-KBPBESRZSA-N
XLogP1.27
TPSA130.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]carbamate (CID 11589260) is tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]carbamate is CCCc1ncc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(N)=O)[nH]1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]carbamate?
The InChIKey is OXNVTHSRKGRYNL-KBPBESRZSA-N. The full InChI is InChI=1S/C19H31N5O4/c1-5-7-15-21-11-12(22-15)10-13(23-18(27)28-19(2,3)4)17(26)24-9-6-8-14(24)16(20)25/h11,13-14H,5-10H2,1-4H3,(H2,20,25)(H,21,22)(H,23,27)/t13-,14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]carbamate has a molecular weight of 393.49 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]carbamate is sourced from PubChem (CID 11589260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).