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

C24H35N9O6S — CID 170348946

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

(4R,5S,6R)-3-[(3S,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170348946) has the molecular formula C24H35N9O6S and a molecular weight of 577.67 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170348946
• Molecular Formula: C24H35N9O6S
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.24
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCN(CCO)CC4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C24H35N9O6S/c1-13-19-18(14(2)27-17(35)11-32-12-26-28-29-32)23(37)33(19)20(24(38)39)21(13)40-15-9-16(25-10-15)22(36)31-5-3-30(4-6-31)7-8-34/h12-16,18-19,25,34H,3-11H2,1-2H3,(H,27,35)(H,38,39)/t13-,14?,15+,16+,18-,19-/m1/s1
• InChIKey: QPNKWIQAIRHTNG-CPNVMJPNSA-N
• XLogP: -2.45
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	-2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170348946) is (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-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-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCN(CCO)CC4)C3)[C@H](C)[C@H]12.

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

The InChIKey is QPNKWIQAIRHTNG-CPNVMJPNSA-N. The full InChI is InChI=1S/C24H35N9O6S/c1-13-19-18(14(2)27-17(35)11-32-12-26-28-29-32)23(37)33(19)20(24(38)39)21(13)40-15-9-16(25-10-15)22(36)31-5-3-30(4-6-31)7-8-34/h12-16,18-19,25,34H,3-11H2,1-2H3,(H,27,35)(H,38,39)/t13-,14?,15+,16+,18-,19-/m1/s1.

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

(4R,5S,6R)-3-[(3S,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 577.67 g/mol, XLogP of -2.45, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170348946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).