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

C29H36N10O6S — CID 166851778

IUPAC(4R,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(piperazine-1-carbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H]1C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)N4CCNCC4)c3)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)NC(=O)Cn3cnnn3)C12
InChIInChI=1S/C29H36N10O6S/c1-15-23-22(16(2)33-21(40)13-38-14-32-35-36-38)28(43)39(23)24(29(44)45)25(15)46-19-11-20(31-12-19)26(41)34-18-5-3-4-17(10-18)27(42)37-8-6-30-7-9-37/h3-5,10,14-16,19-20,22-23,30-31H,6-9,11-13H2,1-2H3,(H,33,40)(H,34,41)(H,44,45)/t15-,16-,19+,20+,22-,23?/m1/s1
InChIKeyAYLXIYJLFTVTAN-UXPVPBLRSA-N
MW652.74 g/mol
LogP-0.90
Rot. Bonds10

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

(4R,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(piperazine-1-carbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 166851778) has the molecular formula C29H36N10O6S and a molecular weight of 652.74 g/mol. Its IUPAC name is (4R,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(piperazine-1-carbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-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,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(piperazine-1-carbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID166851778
Molecular FormulaC29H36N10O6S
Molecular Weight652.74 g/mol
Exact Mass652.25
IUPAC Name(4R,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(piperazine-1-carbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H]1C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)N4CCNCC4)c3)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)NC(=O)Cn3cnnn3)C12
InChIInChI=1S/C29H36N10O6S/c1-15-23-22(16(2)33-21(40)13-38-14-32-35-36-38)28(43)39(23)24(29(44)45)25(15)46-19-11-20(31-12-19)26(41)34-18-5-3-4-17(10-18)27(42)37-8-6-30-7-9-37/h3-5,10,14-16,19-20,22-23,30-31H,6-9,11-13H2,1-2H3,(H,33,40)(H,34,41)(H,44,45)/t15-,16-,19+,20+,22-,23?/m1/s1
InChIKeyAYLXIYJLFTVTAN-UXPVPBLRSA-N
XLogP-0.90
TPSA203.78 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (4R,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(piperazine-1-carbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-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,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(piperazine-1-carbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-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,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(piperazine-1-carbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 166851778) is (4R,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(piperazine-1-carbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-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,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(piperazine-1-carbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-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,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(piperazine-1-carbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-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]1C(S[C@@H]2CN[C@H](C(=O)Nc3cccc(C(=O)N4CCNCC4)c3)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)NC(=O)Cn3cnnn3)C12.
What is the InChIKey of (4R,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(piperazine-1-carbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is AYLXIYJLFTVTAN-UXPVPBLRSA-N. The full InChI is InChI=1S/C29H36N10O6S/c1-15-23-22(16(2)33-21(40)13-38-14-32-35-36-38)28(43)39(23)24(29(44)45)25(15)46-19-11-20(31-12-19)26(41)34-18-5-3-4-17(10-18)27(42)37-8-6-30-7-9-37/h3-5,10,14-16,19-20,22-23,30-31H,6-9,11-13H2,1-2H3,(H,33,40)(H,34,41)(H,44,45)/t15-,16-,19+,20+,22-,23?/m1/s1.
What are the key properties of (4R,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(piperazine-1-carbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(piperazine-1-carbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-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 652.74 g/mol, XLogP of -0.90, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-[[3-(piperazine-1-carbonyl)phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-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 166851778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).