(4R,5R,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-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

C23H35N5O5S — CID 160743174

About (4R,5R,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-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,5R,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-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 160743174) has the molecular formula C23H35N5O5S and a molecular weight of 493.63 g/mol. Its IUPAC name is (4R,5R,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-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,5R,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-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: 160743174
• Molecular Formula: C23H35N5O5S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.24
• IUPAC Name: (4R,5R,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-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[C@@H](N)C4)C3)[C@H](C)[C@@H]12
• InChI: InChI=1S/C23H35N5O5S/c1-11(6-14(29)8-25-3)17-18-12(2)20(19(23(32)33)28(18)22(17)31)34-15-7-16(26-9-15)21(30)27-5-4-13(24)10-27/h11-13,15-18,25-26H,4-10,24H2,1-3H3,(H,32,33)/t11-,12+,13+,15-,16-,17+,18-/m0/s1
• InChIKey: SVMAXOOJINLDHZ-LGCXJSTCSA-N
• XLogP: -0.40
• TPSA: 145.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-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,5R,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-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 160743174) is (4R,5R,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-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,5R,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-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,5R,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-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[C@@H](N)C4)C3)[C@H](C)[C@@H]12.

What is the InChIKey of (4R,5R,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-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 SVMAXOOJINLDHZ-LGCXJSTCSA-N. The full InChI is InChI=1S/C23H35N5O5S/c1-11(6-14(29)8-25-3)17-18-12(2)20(19(23(32)33)28(18)22(17)31)34-15-7-16(26-9-15)21(30)27-5-4-13(24)10-27/h11-13,15-18,25-26H,4-10,24H2,1-3H3,(H,32,33)/t11-,12+,13+,15-,16-,17+,18-/m0/s1.

What are the key properties of (4R,5R,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-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,5R,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-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 493.63 g/mol, XLogP of -0.40, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-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 160743174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).