(4R,5S,6R)-3-[(3S,5S)-5-(7-amino-5-oxa-2-azaspiro[3.4]octane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C24H33N9O6S — CID 155118306

IUPAC(4R,5S,6R)-3-[(3S,5S)-5-(7-amino-5-oxa-2-azaspiro[3.4]octane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC5(CC(N)CO5)C4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C24H33N9O6S/c1-11-18-17(12(2)28-16(34)6-32-10-27-29-30-32)22(36)33(18)19(23(37)38)20(11)40-14-3-15(26-5-14)21(35)31-8-24(9-31)4-13(25)7-39-24/h10-15,17-18,26H,3-9,25H2,1-2H3,(H,28,34)(H,37,38)/t11-,12-,13?,14+,15+,17-,18-/m1/s1
InChIKeyOJPHJFVTGDXZPB-GRPPCEKKSA-N
MW575.65 g/mol
LogP-2.26
Rot. Bonds8

About (4R,5S,6R)-3-[(3S,5S)-5-(7-amino-5-oxa-2-azaspiro[3.4]octane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-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-(7-amino-5-oxa-2-azaspiro[3.4]octane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155118306) has the molecular formula C24H33N9O6S and a molecular weight of 575.65 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-(7-amino-5-oxa-2-azaspiro[3.4]octane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-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-(7-amino-5-oxa-2-azaspiro[3.4]octane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID155118306
Molecular FormulaC24H33N9O6S
Molecular Weight575.65 g/mol
Exact Mass575.23
IUPAC Name(4R,5S,6R)-3-[(3S,5S)-5-(7-amino-5-oxa-2-azaspiro[3.4]octane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC5(CC(N)CO5)C4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C24H33N9O6S/c1-11-18-17(12(2)28-16(34)6-32-10-27-29-30-32)22(36)33(18)19(23(37)38)20(11)40-14-3-15(26-5-14)21(35)31-8-24(9-31)4-13(25)7-39-24/h10-15,17-18,26H,3-9,25H2,1-2H3,(H,28,34)(H,37,38)/t11-,12-,13?,14+,15+,17-,18-/m1/s1
InChIKeyOJPHJFVTGDXZPB-GRPPCEKKSA-N
XLogP-2.26
TPSA197.90 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 5-2.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (4R,5S,6R)-3-[(3S,5S)-5-(7-amino-5-oxa-2-azaspiro[3.4]octane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-(7-amino-5-oxa-2-azaspiro[3.4]octane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-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-(7-amino-5-oxa-2-azaspiro[3.4]octane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155118306) is (4R,5S,6R)-3-[(3S,5S)-5-(7-amino-5-oxa-2-azaspiro[3.4]octane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-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-(7-amino-5-oxa-2-azaspiro[3.4]octane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-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-(7-amino-5-oxa-2-azaspiro[3.4]octane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC5(CC(N)CO5)C4)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6R)-3-[(3S,5S)-5-(7-amino-5-oxa-2-azaspiro[3.4]octane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is OJPHJFVTGDXZPB-GRPPCEKKSA-N. The full InChI is InChI=1S/C24H33N9O6S/c1-11-18-17(12(2)28-16(34)6-32-10-27-29-30-32)22(36)33(18)19(23(37)38)20(11)40-14-3-15(26-5-14)21(35)31-8-24(9-31)4-13(25)7-39-24/h10-15,17-18,26H,3-9,25H2,1-2H3,(H,28,34)(H,37,38)/t11-,12-,13?,14+,15+,17-,18-/m1/s1.
What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-(7-amino-5-oxa-2-azaspiro[3.4]octane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-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-(7-amino-5-oxa-2-azaspiro[3.4]octane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 575.65 g/mol, XLogP of -2.26, 8 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-(7-amino-5-oxa-2-azaspiro[3.4]octane-2-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155118306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).