(4R,5S,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide

C25H39IN10O5S — CID 170349043

About (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide

(4R,5S,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide (PubChem CID 170349043) has the molecular formula C25H39IN10O5S and a molecular weight of 718.62 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide.

Molecular Properties

• Compound Name: (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide
• PubChem CID: 170349043
• Molecular Formula: C25H39IN10O5S
• Molecular Weight: 718.62 g/mol
• Exact Mass: 718.19
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide
• SMILES: CC(NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC[N+](C)(CCN)CC4)C3)[C@H](C)[C@H]12.[I-]
• InChI: InChI=1S/C25H38N10O5S.HI/c1-14-20-19(15(2)29-18(36)12-33-13-28-30-31-33)24(38)34(20)21(25(39)40)22(14)41-16-10-17(27-11-16)23(37)32-5-8-35(3,7-4-26)9-6-32;/h13-17,19-20,27H,4-12,26H2,1-3H3,(H-,29,36,39,40);1H/t14-,15?,16+,17+,19-,20-;/m1./s1
• InChIKey: LGMVWVDZVXJXRL-HDEYAKGGSA-N
• XLogP: -5.33
• TPSA: 188.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.62
LogP ≤ 5	-5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide?

The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide (CID 170349043) is (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide.

What is the SMILES notation for (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide?

The canonical SMILES for (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide is CC(NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC[N+](C)(CCN)CC4)C3)[C@H](C)[C@H]12.[I-].

What is the InChIKey of (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide?

The InChIKey is LGMVWVDZVXJXRL-HDEYAKGGSA-N. The full InChI is InChI=1S/C25H38N10O5S.HI/c1-14-20-19(15(2)29-18(36)12-33-13-28-30-31-33)24(38)34(20)21(25(39)40)22(14)41-16-10-17(27-11-16)23(37)32-5-8-35(3,7-4-26)9-6-32;/h13-17,19-20,27H,4-12,26H2,1-3H3,(H-,29,36,39,40);1H/t14-,15?,16+,17+,19-,20-;/m1./s1.

What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide?

(4R,5S,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide has a molecular weight of 718.62 g/mol, XLogP of -5.33, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide is sourced from PubChem (CID 170349043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).