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

C26H37N9O5S — CID 161134153

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

(4R,5S,6R)-3-[(3S,5S)-5-(3a,5-diamino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 161134153) has the molecular formula C26H37N9O5S and a molecular weight of 587.71 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-(3a,5-diamino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-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,5S,6R)-3-[(3S,5S)-5-(3a,5-diamino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 161134153
• Molecular Formula: C26H37N9O5S
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.26
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-(3a,5-diamino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-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)N4CC5CC(N)CC5(N)C4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C26H37N9O5S/c1-12(3-16(36)9-34-11-30-31-32-34)19-20-13(2)22(21(25(39)40)35(20)24(19)38)41-17-5-18(29-7-17)23(37)33-8-14-4-15(27)6-26(14,28)10-33/h11-15,17-20,29H,3-10,27-28H2,1-2H3,(H,39,40)/t12-,13+,14?,15?,17-,18-,19+,20+,26?/m0/s1
• InChIKey: OIFAVWJBEOONFE-AYRZMGSBSA-N
• XLogP: -1.22
• TPSA: 202.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	-1.22
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-(3a,5-diamino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-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,5S,6R)-3-[(3S,5S)-5-(3a,5-diamino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 161134153) is (4R,5S,6R)-3-[(3S,5S)-5-(3a,5-diamino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-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,5S,6R)-3-[(3S,5S)-5-(3a,5-diamino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-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,5S,6R)-3-[(3S,5S)-5-(3a,5-diamino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-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)N4CC5CC(N)CC5(N)C4)C3)[C@H](C)[C@H]12.

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

The InChIKey is OIFAVWJBEOONFE-AYRZMGSBSA-N. The full InChI is InChI=1S/C26H37N9O5S/c1-12(3-16(36)9-34-11-30-31-32-34)19-20-13(2)22(21(25(39)40)35(20)24(19)38)41-17-5-18(29-7-17)23(37)33-8-14-4-15(27)6-26(14,28)10-33/h11-15,17-20,29H,3-10,27-28H2,1-2H3,(H,39,40)/t12-,13+,14?,15?,17-,18-,19+,20+,26?/m0/s1.

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

(4R,5S,6R)-3-[(3S,5S)-5-(3a,5-diamino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-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 587.71 g/mol, XLogP of -1.22, 9 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-(3a,5-diamino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-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 161134153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).