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

C25H36N4O6S — CID 159542800

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

(4R,5R,6R)-3-[5-[(3R)-3-(3-amino-2-oxopropyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 159542800) has the molecular formula C25H36N4O6S and a molecular weight of 520.65 g/mol. Its IUPAC name is (4R,5R,6R)-3-[5-[(3R)-3-(3-amino-2-oxopropyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5R,6R)-3-[5-[(3R)-3-(3-amino-2-oxopropyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 159542800
• Molecular Formula: C25H36N4O6S
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.24
• IUPAC Name: (4R,5R,6R)-3-[5-[(3R)-3-(3-amino-2-oxopropyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(=O)C[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N4CC[C@H](CC(=O)CN)C4)C3)[C@H](C)[C@@H]12
• InChI: InChI=1S/C25H36N4O6S/c1-12(6-13(2)30)19-20-14(3)22(21(25(34)35)29(20)24(19)33)36-17-8-18(27-10-17)23(32)28-5-4-15(11-28)7-16(31)9-26/h12,14-15,17-20,27H,4-11,26H2,1-3H3,(H,34,35)/t12-,14+,15+,17?,18?,19+,20-/m0/s1
• InChIKey: VLCYQNOHYDHUMY-QLIONFQGSA-N
• XLogP: 0.60
• TPSA: 150.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-3-[5-[(3R)-3-(3-amino-2-oxopropyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5R,6R)-3-[5-[(3R)-3-(3-amino-2-oxopropyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 159542800) is (4R,5R,6R)-3-[5-[(3R)-3-(3-amino-2-oxopropyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5R,6R)-3-[5-[(3R)-3-(3-amino-2-oxopropyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5R,6R)-3-[5-[(3R)-3-(3-amino-2-oxopropyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)C[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N4CC[C@H](CC(=O)CN)C4)C3)[C@H](C)[C@@H]12.

What is the InChIKey of (4R,5R,6R)-3-[5-[(3R)-3-(3-amino-2-oxopropyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is VLCYQNOHYDHUMY-QLIONFQGSA-N. The full InChI is InChI=1S/C25H36N4O6S/c1-12(6-13(2)30)19-20-14(3)22(21(25(34)35)29(20)24(19)33)36-17-8-18(27-10-17)23(32)28-5-4-15(11-28)7-16(31)9-26/h12,14-15,17-20,27H,4-11,26H2,1-3H3,(H,34,35)/t12-,14+,15+,17?,18?,19+,20-/m0/s1.

What are the key properties of (4R,5R,6R)-3-[5-[(3R)-3-(3-amino-2-oxopropyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5R,6R)-3-[5-[(3R)-3-(3-amino-2-oxopropyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 520.65 g/mol, XLogP of 0.60, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,6R)-3-[5-[(3R)-3-(3-amino-2-oxopropyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 159542800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).