(4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-N-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C18H28N6O3 — CID 143319448

IUPAC(4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-N-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)(C)NC(=O)N1C[C@@H]2CC1C(=O)N2C[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C18H28N6O3/c1-18(2,3)21-17(27)24-9-12-7-14(24)16(26)23(12)10-13(20)15(25)22-6-4-5-11(22)8-19/h11-14H,4-7,9-10,20H2,1-3H3,(H,21,27)/t11-,12-,13-,14?/m0/s1
InChIKeyKXDLCGMTCKLMLY-AIOZOAKWSA-N
MW376.46 g/mol
LogP-0.38
Rot. Bonds3

About (4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-N-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

(4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-N-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 143319448) has the molecular formula C18H28N6O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is (4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-N-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-N-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID143319448
Molecular FormulaC18H28N6O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Name(4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-N-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)(C)NC(=O)N1C[C@@H]2CC1C(=O)N2C[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C18H28N6O3/c1-18(2,3)21-17(27)24-9-12-7-14(24)16(26)23(12)10-13(20)15(25)22-6-4-5-11(22)8-19/h11-14H,4-7,9-10,20H2,1-3H3,(H,21,27)/t11-,12-,13-,14?/m0/s1
InChIKeyKXDLCGMTCKLMLY-AIOZOAKWSA-N
XLogP-0.38
TPSA122.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-N-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-N-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 143319448) is (4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-N-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-N-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-N-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is CC(C)(C)NC(=O)N1C[C@@H]2CC1C(=O)N2C[C@H](N)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-N-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is KXDLCGMTCKLMLY-AIOZOAKWSA-N. The full InChI is InChI=1S/C18H28N6O3/c1-18(2,3)21-17(27)24-9-12-7-14(24)16(26)23(12)10-13(20)15(25)22-6-4-5-11(22)8-19/h11-14H,4-7,9-10,20H2,1-3H3,(H,21,27)/t11-,12-,13-,14?/m0/s1.
What are the key properties of (4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-N-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
(4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-N-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 376.46 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-N-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 143319448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).