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

C24H39N7O5S — CID 155117574

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

(4R,5R,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155117574) has the molecular formula C24H39N7O5S and a molecular weight of 537.69 g/mol. Its IUPAC name is (4R,5R,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5R,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 155117574
• Molecular Formula: C24H39N7O5S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.27
• IUPAC Name: (4R,5R,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CNCC(=O)N[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCN(CCN)CC4)C3)[C@H](C)[C@@H]12
• InChI: InChI=1S/C24H39N7O5S/c1-13-19-18(14(2)28-17(32)12-26-3)23(34)31(19)20(24(35)36)21(13)37-15-10-16(27-11-15)22(33)30-8-6-29(5-4-25)7-9-30/h13-16,18-19,26-27H,4-12,25H2,1-3H3,(H,28,32)(H,35,36)/t13-,14-,15+,16+,18-,19+/m1/s1
• InChIKey: SYXRBLCJBSQRKV-DOSJALAWSA-N
• XLogP: -1.95
• TPSA: 160.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (4R,5R,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155117574) is (4R,5R,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-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-[4-(2-aminoethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5R,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNCC(=O)N[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCN(CCN)CC4)C3)[C@H](C)[C@@H]12.

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

The InChIKey is SYXRBLCJBSQRKV-DOSJALAWSA-N. The full InChI is InChI=1S/C24H39N7O5S/c1-13-19-18(14(2)28-17(32)12-26-3)23(34)31(19)20(24(35)36)21(13)37-15-10-16(27-11-15)22(33)30-8-6-29(5-4-25)7-9-30/h13-16,18-19,26-27H,4-12,25H2,1-3H3,(H,28,32)(H,35,36)/t13-,14-,15+,16+,18-,19+/m1/s1.

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

(4R,5R,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 537.69 g/mol, XLogP of -1.95, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,6R)-3-[(3S,5S)-5-[4-(2-aminoethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155117574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).