tert-butyl N-[(1R,2R)-2-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]cyclopentyl]carbamate

About tert-butyl N-[(1R,2R)-2-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]cyclopentyl]carbamate

tert-butyl N-[(1R,2R)-2-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]cyclopentyl]carbamate (PubChem CID 157474801) has the molecular formula C19H30N4O9S and a molecular weight of 490.54 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]cyclopentyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(1R,2R)-2-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]cyclopentyl]carbamate
PubChem CID	157474801
Molecular Formula	C19H30N4O9S
Molecular Weight	490.54 g/mol
Exact Mass	490.17
IUPAC Name	tert-butyl N-[(1R,2R)-2-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]cyclopentyl]carbamate
SMILES	CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChI	InChI=1S/C19H30N4O9S/c1-19(2,3)31-17(26)21-13-6-4-5-12(13)15(24)9-20-16(25)14-8-7-11-10-22(14)18(27)23(11)32-33(28,29)30/h11-14H,4-10H2,1-3H3,(H,20,25)(H,21,26)(H,28,29,30)/t11-,12-,13-,14+/m1/s1
InChIKey	CHMUZYYJCTVGGZ-SYQHCUMBSA-N
XLogP	0.37
TPSA	171.65 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]cyclopentyl]carbamate?

The IUPAC name of tert-butyl N-[(1R,2R)-2-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]cyclopentyl]carbamate (CID 157474801) is tert-butyl N-[(1R,2R)-2-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]cyclopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,2R)-2-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]cyclopentyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,2R)-2-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1C(=O)CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of tert-butyl N-[(1R,2R)-2-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]cyclopentyl]carbamate?

The InChIKey is CHMUZYYJCTVGGZ-SYQHCUMBSA-N. The full InChI is InChI=1S/C19H30N4O9S/c1-19(2,3)31-17(26)21-13-6-4-5-12(13)15(24)9-20-16(25)14-8-7-11-10-22(14)18(27)23(11)32-33(28,29)30/h11-14H,4-10H2,1-3H3,(H,20,25)(H,21,26)(H,28,29,30)/t11-,12-,13-,14+/m1/s1.

What are the key properties of tert-butyl N-[(1R,2R)-2-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]cyclopentyl]carbamate?

tert-butyl N-[(1R,2R)-2-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]cyclopentyl]carbamate has a molecular weight of 490.54 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,2R)-2-[2-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]cyclopentyl]carbamate is sourced from PubChem (CID 157474801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).