N-[(1R)-1-[(5R,6R)-2-acetyl-4-methyl-7-oxo-3-[5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl]-2-(tetrazol-1-yl)acetamide

C19H29N9O5S2 — CID 155117966

About N-[(1R)-1-[(5R,6R)-2-acetyl-4-methyl-7-oxo-3-[5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl]-2-(tetrazol-1-yl)acetamide

N-[(1R)-1-[(5R,6R)-2-acetyl-4-methyl-7-oxo-3-[5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl]-2-(tetrazol-1-yl)acetamide (PubChem CID 155117966) has the molecular formula C19H29N9O5S2 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[(1R)-1-[(5R,6R)-2-acetyl-4-methyl-7-oxo-3-[5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl]-2-(tetrazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[(5R,6R)-2-acetyl-4-methyl-7-oxo-3-[5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl]-2-(tetrazol-1-yl)acetamide
• PubChem CID: 155117966
• Molecular Formula: C19H29N9O5S2
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.17
• IUPAC Name: N-[(1R)-1-[(5R,6R)-2-acetyl-4-methyl-7-oxo-3-[5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl]-2-(tetrazol-1-yl)acetamide
• SMILES: CC(=O)C1=C(SC2CNC(CNS(N)(=O)=O)C2)C(C)[C@H]2[C@@H]([C@@H](C)NC(=O)Cn3cnnn3)C(=O)N12
• InChI: InChI=1S/C19H29N9O5S2/c1-9-16-15(10(2)24-14(30)7-27-8-22-25-26-27)19(31)28(16)17(11(3)29)18(9)34-13-4-12(21-6-13)5-23-35(20,32)33/h8-10,12-13,15-16,21,23H,4-7H2,1-3H3,(H,24,30)(H2,20,32,33)/t9?,10-,12?,13?,15-,16+/m1/s1
• InChIKey: NEBRVIJJEJJMEG-ALCUMJPJSA-N
• XLogP: -2.29
• TPSA: 194.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(5R,6R)-2-acetyl-4-methyl-7-oxo-3-[5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl]-2-(tetrazol-1-yl)acetamide?

The IUPAC name of N-[(1R)-1-[(5R,6R)-2-acetyl-4-methyl-7-oxo-3-[5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl]-2-(tetrazol-1-yl)acetamide (CID 155117966) is N-[(1R)-1-[(5R,6R)-2-acetyl-4-methyl-7-oxo-3-[5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl]-2-(tetrazol-1-yl)acetamide.

What is the SMILES notation for N-[(1R)-1-[(5R,6R)-2-acetyl-4-methyl-7-oxo-3-[5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl]-2-(tetrazol-1-yl)acetamide?

The canonical SMILES for N-[(1R)-1-[(5R,6R)-2-acetyl-4-methyl-7-oxo-3-[5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl]-2-(tetrazol-1-yl)acetamide is CC(=O)C1=C(SC2CNC(CNS(N)(=O)=O)C2)C(C)[C@H]2[C@@H]([C@@H](C)NC(=O)Cn3cnnn3)C(=O)N12.

What is the InChIKey of N-[(1R)-1-[(5R,6R)-2-acetyl-4-methyl-7-oxo-3-[5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl]-2-(tetrazol-1-yl)acetamide?

The InChIKey is NEBRVIJJEJJMEG-ALCUMJPJSA-N. The full InChI is InChI=1S/C19H29N9O5S2/c1-9-16-15(10(2)24-14(30)7-27-8-22-25-26-27)19(31)28(16)17(11(3)29)18(9)34-13-4-12(21-6-13)5-23-35(20,32)33/h8-10,12-13,15-16,21,23H,4-7H2,1-3H3,(H,24,30)(H2,20,32,33)/t9?,10-,12?,13?,15-,16+/m1/s1.

What are the key properties of N-[(1R)-1-[(5R,6R)-2-acetyl-4-methyl-7-oxo-3-[5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl]-2-(tetrazol-1-yl)acetamide?

N-[(1R)-1-[(5R,6R)-2-acetyl-4-methyl-7-oxo-3-[5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl]-2-(tetrazol-1-yl)acetamide has a molecular weight of 527.63 g/mol, XLogP of -2.29, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[(5R,6R)-2-acetyl-4-methyl-7-oxo-3-[5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl]-2-(tetrazol-1-yl)acetamide is sourced from PubChem (CID 155117966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).