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

C26H38N10O6S — CID 159198245

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

(4R,5R,6S)-3-[(3R,5S)-5-[4-[(2S)-2,3-diaminopropanoyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2R)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 159198245) has the molecular formula C26H38N10O6S and a molecular weight of 618.72 g/mol. Its IUPAC name is (4R,5R,6S)-3-[(3R,5S)-5-[4-[(2S)-2,3-diaminopropanoyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2R)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5R,6S)-3-[(3R,5S)-5-[4-[(2S)-2,3-diaminopropanoyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2R)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 159198245
• Molecular Formula: C26H38N10O6S
• Molecular Weight: 618.72 g/mol
• Exact Mass: 618.27
• IUPAC Name: (4R,5R,6S)-3-[(3R,5S)-5-[4-[(2S)-2,3-diaminopropanoyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2R)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@H](CC(=O)Cn1cnnn1)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CN[C@H](C(=O)N4CCN(C(=O)[C@@H](N)CN)CC4)C3)[C@H](C)[C@@H]12
• InChI: InChI=1S/C26H38N10O6S/c1-13(7-15(37)11-35-12-30-31-32-35)19-20-14(2)22(21(26(41)42)36(20)25(19)40)43-16-8-18(29-10-16)24(39)34-5-3-33(4-6-34)23(38)17(28)9-27/h12-14,16-20,29H,3-11,27-28H2,1-2H3,(H,41,42)/t13-,14-,16-,17+,18+,19+,20+/m1/s1
• InChIKey: KOYFIJYSLSNTGK-YOHMEIMXSA-N
• XLogP: -2.54
• TPSA: 222.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.72
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (4R,5R,6S)-3-[(3R,5S)-5-[4-[(2S)-2,3-diaminopropanoyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2R)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 159198245) is (4R,5R,6S)-3-[(3R,5S)-5-[4-[(2S)-2,3-diaminopropanoyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2R)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

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

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

The InChIKey is KOYFIJYSLSNTGK-YOHMEIMXSA-N. The full InChI is InChI=1S/C26H38N10O6S/c1-13(7-15(37)11-35-12-30-31-32-35)19-20-14(2)22(21(26(41)42)36(20)25(19)40)43-16-8-18(29-10-16)24(39)34-5-3-33(4-6-34)23(38)17(28)9-27/h12-14,16-20,29H,3-11,27-28H2,1-2H3,(H,41,42)/t13-,14-,16-,17+,18+,19+,20+/m1/s1.

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

(4R,5R,6S)-3-[(3R,5S)-5-[4-[(2S)-2,3-diaminopropanoyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2R)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 618.72 g/mol, XLogP of -2.54, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,6S)-3-[(3R,5S)-5-[4-[(2S)-2,3-diaminopropanoyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2R)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 159198245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).