(4R,5S,6R)-3-[(3S,5S)-5-[(3aS,5R,6S)-5-amino-6-hydroxy-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-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

C26H37N9O7S — CID 155099505

About (4R,5S,6R)-3-[(3S,5S)-5-[(3aS,5R,6S)-5-amino-6-hydroxy-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-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-[(3aS,5R,6S)-5-amino-6-hydroxy-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-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 155099505) has the molecular formula C26H37N9O7S and a molecular weight of 619.71 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[(3aS,5R,6S)-5-amino-6-hydroxy-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-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-[(3aS,5R,6S)-5-amino-6-hydroxy-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-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: 155099505
• Molecular Formula: C26H37N9O7S
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.25
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[(3aS,5R,6S)-5-amino-6-hydroxy-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-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)N4CC5[C@H](O)[C@H](N)C[C@@]5(CO)C4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C26H37N9O7S/c1-11-19-18(12(2)30-17(37)7-34-10-29-31-32-34)24(40)35(19)20(25(41)42)22(11)43-13-3-16(28-5-13)23(39)33-6-14-21(38)15(27)4-26(14,8-33)9-36/h10-16,18-19,21,28,36,38H,3-9,27H2,1-2H3,(H,30,37)(H,41,42)/t11-,12?,13+,14?,15-,16+,18-,19-,21+,26+/m1/s1
• InChIKey: MOCVRLUERKWOBE-JSVCWQKDSA-N
• XLogP: -3.06
• TPSA: 229.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[(3aS,5R,6S)-5-amino-6-hydroxy-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-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-[(3aS,5R,6S)-5-amino-6-hydroxy-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-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 155099505) is (4R,5S,6R)-3-[(3S,5S)-5-[(3aS,5R,6S)-5-amino-6-hydroxy-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-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-[(3aS,5R,6S)-5-amino-6-hydroxy-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-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-[(3aS,5R,6S)-5-amino-6-hydroxy-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-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)N4CC5[C@H](O)[C@H](N)C[C@@]5(CO)C4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6R)-3-[(3S,5S)-5-[(3aS,5R,6S)-5-amino-6-hydroxy-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-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 MOCVRLUERKWOBE-JSVCWQKDSA-N. The full InChI is InChI=1S/C26H37N9O7S/c1-11-19-18(12(2)30-17(37)7-34-10-29-31-32-34)24(40)35(19)20(25(41)42)22(11)43-13-3-16(28-5-13)23(39)33-6-14-21(38)15(27)4-26(14,8-33)9-36/h10-16,18-19,21,28,36,38H,3-9,27H2,1-2H3,(H,30,37)(H,41,42)/t11-,12?,13+,14?,15-,16+,18-,19-,21+,26+/m1/s1.

What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-[(3aS,5R,6S)-5-amino-6-hydroxy-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-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-[(3aS,5R,6S)-5-amino-6-hydroxy-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-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 619.71 g/mol, XLogP of -3.06, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[(3aS,5R,6S)-5-amino-6-hydroxy-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-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 155099505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).