(2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid

C17H27N5O6 — CID 118073765

IUPAC(2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(=O)NNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)CCCN1C(=O)O
InChIInChI=1S/C17H27N5O6/c1-16(2,3)17(7-4-8-21(17)15(26)27)13(24)19-18-12(23)11-6-5-10-9-20(11)14(25)22(10)28/h10-11,28H,4-9H2,1-3H3,(H,18,23)(H,19,24)(H,26,27)/t10-,11+,17-/m1/s1
InChIKeyTULVYUDACMLBHD-VGTOOOLASA-N
MW397.43 g/mol
LogP0.35
Rot. Bonds2

About (2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid

(2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 118073765) has the molecular formula C17H27N5O6 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID118073765
Molecular FormulaC17H27N5O6
Molecular Weight397.43 g/mol
Exact Mass397.20
IUPAC Name(2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(=O)NNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)CCCN1C(=O)O
InChIInChI=1S/C17H27N5O6/c1-16(2,3)17(7-4-8-21(17)15(26)27)13(24)19-18-12(23)11-6-5-10-9-20(11)14(25)22(10)28/h10-11,28H,4-9H2,1-3H3,(H,18,23)(H,19,24)(H,26,27)/t10-,11+,17-/m1/s1
InChIKeyTULVYUDACMLBHD-VGTOOOLASA-N
XLogP0.35
TPSA142.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid (CID 118073765) is (2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(C(=O)NNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)CCCN1C(=O)O.
What is the InChIKey of (2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is TULVYUDACMLBHD-VGTOOOLASA-N. The full InChI is InChI=1S/C17H27N5O6/c1-16(2,3)17(7-4-8-21(17)15(26)27)13(24)19-18-12(23)11-6-5-10-9-20(11)14(25)22(10)28/h10-11,28H,4-9H2,1-3H3,(H,18,23)(H,19,24)(H,26,27)/t10-,11+,17-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid?
(2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 0.35, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118073765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).