(5R,6S)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H16N6O5S2 — CID 18601917

About (5R,6S)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 18601917) has the molecular formula C13H16N6O5S2 and a molecular weight of 400.44 g/mol. Its IUPAC name is (5R,6S)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 18601917
• Molecular Formula: C13H16N6O5S2
• Molecular Weight: 400.44 g/mol
• Exact Mass: 400.06
• IUPAC Name: (5R,6S)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCC(N)=O)S[C@H]12
• InChI: InChI=1S/C13H16N6O5S2/c1-5(20)8-10(22)19-9(12(23)24)6(26-11(8)19)4-25-13-15-16-17-18(13)3-2-7(14)21/h5,8,11,20H,2-4H2,1H3,(H2,14,21)(H,23,24)/t5-,8+,11-/m1/s1
• InChIKey: XBBWMFNRCBFSRO-ROXVQFJHSA-N
• XLogP: -1.15
• TPSA: 164.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.44
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 18601917) is (5R,6S)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCC(N)=O)S[C@H]12.

What is the InChIKey of (5R,6S)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is XBBWMFNRCBFSRO-ROXVQFJHSA-N. The full InChI is InChI=1S/C13H16N6O5S2/c1-5(20)8-10(22)19-9(12(23)24)6(26-11(8)19)4-25-13-15-16-17-18(13)3-2-7(14)21/h5,8,11,20H,2-4H2,1H3,(H2,14,21)(H,23,24)/t5-,8+,11-/m1/s1.

What are the key properties of (5R,6S)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 400.44 g/mol, XLogP of -1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[[1-(3-amino-3-oxopropyl)tetrazol-5-yl]sulfanylmethyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 18601917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).