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

C26H43N6O5S+ — CID 161391208

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

(4R,5S,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 161391208) has the molecular formula C26H43N6O5S+ and a molecular weight of 551.73 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-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 161391208
• Molecular Formula: C26H43N6O5S+
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.30
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CNCC(=O)C[C@H](C)[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
• InChI: InChI=1S/C26H42N6O5S/c1-15(11-17(33)13-28-3)20-21-16(2)23(22(26(36)37)31(21)25(20)35)38-18-12-19(29-14-18)24(34)30-6-9-32(4,8-5-27)10-7-30/h15-16,18-21,28-29H,5-14,27H2,1-4H3/p+1/t15-,16+,18-,19-,20+,21+/m0/s1
• InChIKey: VSZXZXFHNHXTQO-HWGFASNLSA-O
• XLogP: -0.71
• TPSA: 145.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

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-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 161391208) is (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

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-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNCC(=O)C[C@H](C)[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.

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-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is VSZXZXFHNHXTQO-HWGFASNLSA-O. The full InChI is InChI=1S/C26H42N6O5S/c1-15(11-17(33)13-28-3)20-21-16(2)23(22(26(36)37)31(21)25(20)35)38-18-12-19(29-14-18)24(34)30-6-9-32(4,8-5-27)10-7-30/h15-16,18-21,28-29H,5-14,27H2,1-4H3/p+1/t15-,16+,18-,19-,20+,21+/m0/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-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)-4-methylpiperazin-4-ium-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 551.73 g/mol, XLogP of -0.71, 11 rotatable bonds, 4 hydrogen bond donors, and 8 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-6-[(2S)-5-(methylamino)-4-oxopentan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 161391208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).