(4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-3-[(3S,5S)-5-(oxan-4-ylcarbamoyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C23H35N5O6S — CID 170349120

About (4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-3-[(3S,5S)-5-(oxan-4-ylcarbamoyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-3-[(3S,5S)-5-(oxan-4-ylcarbamoyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170349120) has the molecular formula C23H35N5O6S and a molecular weight of 509.63 g/mol. Its IUPAC name is (4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-3-[(3S,5S)-5-(oxan-4-ylcarbamoyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-3-[(3S,5S)-5-(oxan-4-ylcarbamoyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170349120
• Molecular Formula: C23H35N5O6S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.23
• IUPAC Name: (4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-3-[(3S,5S)-5-(oxan-4-ylcarbamoyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CNCC(=O)NC(C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NC4CCOCC4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C23H35N5O6S/c1-11-18-17(12(2)26-16(29)10-24-3)22(31)28(18)19(23(32)33)20(11)35-14-8-15(25-9-14)21(30)27-13-4-6-34-7-5-13/h11-15,17-18,24-25H,4-10H2,1-3H3,(H,26,29)(H,27,30)(H,32,33)/t11-,12?,14+,15+,17-,18-/m1/s1
• InChIKey: HFNCUTQBIJFCTF-TWCUJJEISA-N
• XLogP: -0.76
• TPSA: 149.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-3-[(3S,5S)-5-(oxan-4-ylcarbamoyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170349120) is (4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-3-[(3S,5S)-5-(oxan-4-ylcarbamoyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-3-[(3S,5S)-5-(oxan-4-ylcarbamoyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNCC(=O)NC(C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)NC4CCOCC4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-3-[(3S,5S)-5-(oxan-4-ylcarbamoyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is HFNCUTQBIJFCTF-TWCUJJEISA-N. The full InChI is InChI=1S/C23H35N5O6S/c1-11-18-17(12(2)26-16(29)10-24-3)22(31)28(18)19(23(32)33)20(11)35-14-8-15(25-9-14)21(30)27-13-4-6-34-7-5-13/h11-15,17-18,24-25H,4-10H2,1-3H3,(H,26,29)(H,27,30)(H,32,33)/t11-,12?,14+,15+,17-,18-/m1/s1.

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

(4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-3-[(3S,5S)-5-(oxan-4-ylcarbamoyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 509.63 g/mol, XLogP of -0.76, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-3-[(3S,5S)-5-(oxan-4-ylcarbamoyl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170349120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).